[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 15654
• Molecular Formular: C13H13FN2
• Molecular Mass: 216.2541232
• Monoisotopic Mass: 216.10627665
• SMILES: c1(ccc(cc1)CNCc1ccncc1)F
• Canonical SMILES: Fc1ccc(cc1)CNCc1ccncc1
• InChI: InChI=1S/C13H13FN2/c14-13-3-1-11(2-4-13)9-16-10-12-5-7-15-8-6-12/h1-8,16H,9-10H2
• InChIKey: JRQUWLWSOCBVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (4-Fluorobenzyl)(pyridin-4-ylmethyl)amine; (4-fluorobenzyl)(4-pyridinylmethyl)amine hydrochloride

Database IDs

• CAS Number: 869945-23-3
• MDL Number: MFCD06002298; MFCD05740178
• PubChem SID: 160978961
• PubChem CID: 834419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6819107
• LogD (pH = 7.4): 0.9621191
• Log P: 2.1810973
• Molar Refractivity: 61.9781 cm^3
• Polarizability: 23.874655 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