3-(3,4-dichlorophenoxy)-6-methyl-4-(3-(trifluoromethyl)phenyl)pyridazine

ID: ALA2288006

PubChem CID: 76327411

Max Phase: Preclinical

Molecular Formula: C18H11Cl2F3N2O

Molecular Weight: 399.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc(C(F)(F)F)c2)c(Oc2ccc(Cl)c(Cl)c2)nn1

Standard InChI:  InChI=1S/C18H11Cl2F3N2O/c1-10-7-14(11-3-2-4-12(8-11)18(21,22)23)17(25-24-10)26-13-5-6-15(19)16(20)9-13/h2-9H,1H3

Standard InChI Key:  DJDMVFBCPFVIES-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.9620  -20.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700  -20.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797  -20.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769  -19.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683  -19.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553  -19.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717  -21.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623  -22.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617  -22.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699  -23.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800  -22.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771  -22.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891  -23.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918  -24.2037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954  -22.9756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917  -23.7935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881  -20.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951  -20.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001  -20.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067  -20.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059  -19.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926  -19.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889  -19.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9149  -20.9393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9124  -19.3028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2288006

   3-(3,4-Dichlorophenoxy)-6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 399.20

Molecular Weight (Monoisotopic): 398.0201

AlogP: 6.57

#Rotatable Bonds: 3

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.54

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.40

References

1. Xu H, Zhu YQ, Zou XM, Liu B, Wang Y, Hu FZ, Yang HZ..  (2012)  Synthesis and herbicidal activities of novel 3-(substituted benzyloxy or phenoxy)-6-methyl-4-(3-trifluoromethylphenyl)pyridazine derivatives.,  68  (2): [PMID:22076665] [10.1002/ps.2257]

Source

Source(1):

• Scientific Literature