2-(azepan-1-yl)-2-(4-fluorophenyl)ethan-1-amine

• ChemBase ID: 30787
• Molecular Formular: C14H21FN2
• Molecular Mass: 236.3283432
• Monoisotopic Mass: 236.1688769
• SMILES: N1(C(c2ccc(cc2)F)CN)CCCCCC1
• Canonical SMILES: NCC(c1ccc(cc1)F)N1CCCCCC1
• InChI: InChI=1S/C14H21FN2/c15-13-7-5-12(6-8-13)14(11-16)17-9-3-1-2-4-10-17/h5-8,14H,1-4,9-11,16H2
• InChIKey: RWUVPSINUTZQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-(4-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(azepan-1-yl)-2-(4-fluorophenyl)ethanamine
• Synonyms: 2-Azepan-1-yl-2-(4-fluoro-phenyl)-ethylamine

Database IDs

• MDL Number: MFCD07643223
• PubChem SID: 160994094
• PubChem CID: 6484142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5605655
• LogD (pH = 7.4): 0.723426
• Log P: 2.6150625
• Molar Refractivity: 69.1801 cm^3
• Polarizability: 27.03167 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false