benzyl(1-fluoro-2-methylpropan-2-yl)amine

• ChemBase ID: 278818
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: N(C(CF)(C)C)Cc1ccccc1
• Canonical SMILES: FCC(NCc1ccccc1)(C)C
• InChI: InChI=1S/C11H16FN/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3
• InChIKey: JGQYMJSAUXIUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(1-fluoro-2-methylpropan-2-yl)amine
• IUPAC Traditional name: benzyl(1-fluoro-2-methylpropan-2-yl)amine
• Synonyms: benzyl(1-fluoro-2-methylpropan-2-yl)amine

Database IDs

• MDL Number: MFCD20233528
• PubChem SID: 164334728
• PubChem CID: 23143692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3268642
• LogD (pH = 7.4): 1.3656069
• Log P: 2.4297361
• Molar Refractivity: 52.9632 cm^3
• Polarizability: 20.737904 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%