2-chloro-5-(difluoromethyl)aniline

• ChemBase ID: 240546
• Molecular Formular: C7H6ClF2N
• Molecular Mass: 177.5790464
• Monoisotopic Mass: 177.01568332
• SMILES: c1(cc(c(cc1)Cl)N)C(F)F
• Canonical SMILES: FC(c1ccc(c(c1)N)Cl)F
• InChI: InChI=1S/C7H6ClF2N/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,7H,11H2
• InChIKey: XNOKRCUPTFRUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(difluoromethyl)aniline
• IUPAC Traditional name: 2-chloro-5-(difluoromethyl)aniline
• Synonyms: 2-chloro-5-(difluoromethyl)aniline

Database IDs

• MDL Number: MFCD18392775
• PubChem SID: 164296456
• PubChem CID: 21533729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.13728
• LogD (pH = 7.4): 2.1374505
• Log P: 2.1374526
• Molar Refractivity: 40.6472 cm^3
• Polarizability: 14.748207 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%