3,4-difluoroaniline

ID: ALA4643049

Cas Number: 3863-11-4

PubChem CID: 77469

Product Number: D155253, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H5F2N

Molecular Weight: 129.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(F)c(F)c1

Standard InChI:  InChI=1S/C6H5F2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

Standard InChI Key:  AXNUZKSSQHTNPZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    6.1179   -6.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444   -6.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444   -7.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343   -8.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179   -7.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -8.0093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343   -8.8300    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -5.5307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  5  8  1  0
  2  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4643049

   3,4-Difluoroaniline

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 129.11

Molecular Weight (Monoisotopic): 129.0390

AlogP: 1.55

#Rotatable Bonds: ┄

Polar Surface Area: 26.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.74

CX LogP: 1.43

CX LogD: 1.43

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.53

Np Likeness Score: -1.75

References

1. Bera S, Mondal D..  (2019)  Insights of synthetic analogues of anti-leprosy agents.,  27  (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032]

Source

Source(1):

• Scientific Literature