2-{[(4-fluorophenyl)methyl]amino}butan-1-ol

• ChemBase ID: 312299
• Molecular Formular: C11H16FNO
• Molecular Mass: 197.2492432
• Monoisotopic Mass: 197.12159236
• SMILES: N(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(NCc1ccc(cc1)F)CO
• InChI: InChI=1S/C11H16FNO/c1-2-11(8-14)13-7-9-3-5-10(12)6-4-9/h3-6,11,13-14H,2,7-8H2,1H3
• InChIKey: CSFUDWGDTZOTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]amino}butan-1-ol
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]amino}butan-1-ol
• Synonyms: 2-[(4-fluorobenzyl)amino]-1-butanol

Database IDs

• CAS Number: 869943-02-2
• MDL Number: MFCD04495304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.195739
• LogD (pH = 7.4): 0.10658376
• Log P: 1.923292
• Molar Refractivity: 54.7575 cm^3
• Polarizability: 21.329296 Å^3
• Polar Surface Area: 32.26 Å^2