(butan-2-yl)[(4-fluorophenyl)methyl]amine

• ChemBase ID: 307896
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: N(Cc1ccc(F)cc1)C(CC)C
• Canonical SMILES: CCC(NCc1ccc(cc1)F)C
• InChI: InChI=1S/C11H16FN/c1-3-9(2)13-8-10-4-6-11(12)7-5-10/h4-7,9,13H,3,8H2,1-2H3
• InChIKey: ZDIMCFHGMAHYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-yl)[(4-fluorophenyl)methyl]amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl](sec-butyl)amine
• Synonyms: N-(4-fluorobenzyl)butan-2-amine

Database IDs

• CAS Number: 343854-19-3
• MDL Number: MFCD04588681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.23525508
• LogD (pH = 7.4): 0.62853837
• Log P: 2.970202
• Molar Refractivity: 53.2138 cm^3
• Polarizability: 20.708271 Å^3
• Polar Surface Area: 12.03 Å^2