1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 55265
• Molecular Formular: C14H22ClFN2
• Molecular Mass: 272.7892832
• Monoisotopic Mass: 272.14555461
• SMILES: N1(c2c(cc(cc2)C(N)C)F)CC(CCC1)C.Cl
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1F)C(N)C.Cl
• InChI: InChI=1S/C14H21FN2.ClH/c1-10-4-3-7-17(9-10)14-6-5-12(11(2)16)8-13(14)15;/h5-6,8,10-11H,3-4,7,9,16H2,1-2H3;1H
• InChIKey: OKEFEZGFHNSXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[3-fluoro-4-(3-methylpiperidin-1-yl)phenyl]ethanamine hydrochloride
• Synonyms: {1-[3-Fluoro-4-(3-methylpiperidin-1-yl)phenyl]-ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD13250106
• PubChem SID: 162060028
• PubChem CID: 56773529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.021217247
• LogD (pH = 7.4): 0.7747194
• Log P: 2.981674
• Molar Refractivity: 70.2088 cm^3
• Polarizability: 26.642223 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false