N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine hydrochloride

• ChemBase ID: 243170
• Molecular Formular: C15H22Cl2FN
• Molecular Mass: 306.2462832
• Monoisotopic Mass: 305.11133329
• SMILES: c1(CNC2C(C(CCC2)C)C)c(F)cccc1Cl.Cl
• Canonical SMILES: CC1C(C)CCCC1NCc1c(F)cccc1Cl.Cl
• InChI: InChI=1S/C15H21ClFN.ClH/c1-10-5-3-8-15(11(10)2)18-9-12-13(16)6-4-7-14(12)17;/h4,6-7,10-11,15,18H,3,5,8-9H2,1-2H3;1H
• InChIKey: VUKJHCHDOHTDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-2,3-dimethylcyclohexan-1-amine hydrochloride
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-(2,3-dimethylcyclohexyl)amine hydrochloride

Database IDs

• MDL Number: MFCD07701106
• PubChem SID: 164299080
• PubChem CID: 16248978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6949246
• LogD (pH = 7.4): 3.1715748
• Log P: 4.729604
• Molar Refractivity: 74.3616 cm^3
• Polarizability: 29.216618 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.435

Product Information

• Purity: 95%
• Salt Data: HCl