[(2-chloro-6-fluorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13213
• Molecular Formular: C13H12ClFN2
• Molecular Mass: 250.6991832
• Monoisotopic Mass: 250.06730429
• SMILES: c1ccc(c(c1F)CNCc1cnccc1)Cl
• Canonical SMILES: Fc1cccc(c1CNCc1cccnc1)Cl
• InChI: InChI=1S/C13H12ClFN2/c14-12-4-1-5-13(15)11(12)9-17-8-10-3-2-6-16-7-10/h1-7,17H,8-9H2
• InChIKey: QXVNLPRYCOWHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-chloro-6-fluorophenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2-Chloro-6-fluoro-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03724408
• PubChem SID: 160976520
• PubChem CID: 834000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87111866
• LogD (pH = 7.4): 2.4702964
• Log P: 2.785142
• Molar Refractivity: 66.7829 cm^3
• Polarizability: 25.755882 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false