[(4-chloro-3-fluorophenyl)methyl](methyl)amine

• ChemBase ID: 244812
• Molecular Formular: C8H9ClFN
• Molecular Mass: 173.6151632
• Monoisotopic Mass: 173.04075519
• SMILES: c1(c(ccc(c1)CNC)Cl)F
• Canonical SMILES: CNCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C8H9ClFN/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4,11H,5H2,1H3
• InChIKey: DCICNBYWFPDIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chloro-3-fluorophenyl)methyl](methyl)amine
• IUPAC Traditional name: [(4-chloro-3-fluorophenyl)methyl](methyl)amine
• Synonyms: [(4-chloro-3-fluorophenyl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD13249675
• PubChem SID: 164300722
• PubChem CID: 22660953

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.85420334
• LogD (pH = 7.4): 0.40708348
• Log P: 2.2783413
• Molar Refractivity: 44.3272 cm^3
• Polarizability: 17.101719 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%