(5-chloro-2,4-difluorophenyl)methanamine

• ChemBase ID: 179975
• Molecular Formular: C7H6ClF2N
• Molecular Mass: 177.5790464
• Monoisotopic Mass: 177.01568332
• SMILES: NCc1c(cc(c(c1)Cl)F)F
• Canonical SMILES: NCc1cc(Cl)c(cc1F)F
• InChI: InChI=1S/C7H6ClF2N/c8-5-1-4(3-11)6(9)2-7(5)10/h1-2H,3,11H2
• InChIKey: CZMMBJBQUHJIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2,4-difluorophenyl)methanamine
• IUPAC Traditional name: (5-chloro-2,4-difluorophenyl)methanamine
• Synonyms: 5-Chloro-2,4-difluorobenzylamine

Database IDs

• CAS Number: 924818-16-6
• PubChem SID: 164235885
• PubChem CID: 26343911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8753689
• LogD (pH = 7.4): 0.5304744
• Log P: 1.9884628
• Molar Refractivity: 39.769 cm^3
• Polarizability: 15.062023 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true