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

• ChemBase ID: 312393
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: c1(CNC(CC)C)c(F)cccc1
• Canonical SMILES: CCC(NCc1ccccc1F)C
• InChI: InChI=1S/C11H16FN/c1-3-9(2)13-8-10-6-4-5-7-11(10)12/h4-7,9,13H,3,8H2,1-2H3
• InChIKey: YMNDDCDZEXRZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893590-49-3
• MDL Number: MFCD07407725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.14407186
• LogD (pH = 7.4): 1.1714995
• Log P: 2.970202
• Molar Refractivity: 53.2138 cm^3
• Polarizability: 20.708122 Å^3
• Polar Surface Area: 12.03 Å^2