2,2,2-trifluoroethyl 3,5-dimethoxybenzoate

ID: ALA2252245

PubChem CID: 54245632

Max Phase: Preclinical

Molecular Formula: C11H11F3O4

Molecular Weight: 264.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(C(=O)OCC(F)(F)F)c1

Standard InChI:  InChI=1S/C11H11F3O4/c1-16-8-3-7(4-9(5-8)17-2)10(15)18-6-11(12,13)14/h3-5H,6H2,1-2H3

Standard InChI Key:  QTBWZWLMUJKMNA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.8793   -7.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -6.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -7.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -6.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -5.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648   -5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -7.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5937   -6.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4503   -4.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -4.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -7.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -6.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3082   -7.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227   -6.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9733   -5.8825    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7372   -6.3206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983   -7.1753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
  6 10  1  0
 12 13  1  0
  4 12  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  9 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252245

   2,2,2-Trifluoroethyl 3,5-dimethoxybenzoate

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: 264.20

Molecular Weight (Monoisotopic): 264.0609

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.76

References

1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A..  (2007)  Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach.,  55  (23): [PMID:17927202] [10.1021/jf070014p]

Source

Source(1):

• Scientific Literature