3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline

• ChemBase ID: 61969
• Molecular Formular: C13H10ClF2N
• Molecular Mass: 253.6750064
• Monoisotopic Mass: 253.04698345
• SMILES: c1(cc(NCc2c(F)cccc2)ccc1F)Cl
• Canonical SMILES: Fc1ccccc1CNc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H10ClF2N/c14-11-7-10(5-6-13(11)16)17-8-9-3-1-2-4-12(9)15/h1-7,17H,8H2
• InChIKey: SMJDEMQXUJTDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 3-chloro-4-fluoro-N-[(2-fluorophenyl)methyl]aniline
• Synonyms: (3-Chloro-4-fluoro-phenyl)-(2-fluoro-benzyl)-amine

Database IDs

• MDL Number: MFCD05740307
• PubChem SID: 162027708
• PubChem CID: 834562

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0557137
• LogD (pH = 7.4): 4.059892
• Log P: 4.0599456
• Molar Refractivity: 66.102 cm^3
• Polarizability: 24.160551 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false