2-(2-chloro-6-fluorophenyl)-2-methylpropan-1-amine hydrochloride

• ChemBase ID: 271066
• Molecular Formular: C10H14Cl2FN
• Molecular Mass: 238.1292632
• Monoisotopic Mass: 237.04873303
• SMILES: c1(C(CN)(C)C)c(F)cccc1Cl.Cl
• Canonical SMILES: NCC(c1c(F)cccc1Cl)(C)C.Cl
• InChI: InChI=1S/C10H13ClFN.ClH/c1-10(2,6-13)9-7(11)4-3-5-8(9)12;/h3-5H,6,13H2,1-2H3;1H
• InChIKey: BBETWNBCQRGVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-2-methylpropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-2-methylpropan-1-amine hydrochloride
• Synonyms: 2-(2-chloro-6-fluorophenyl)-2-methylpropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD17977061
• PubChem SID: 164326976
• PubChem CID: 50988071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.087173425
• LogD (pH = 7.4): 1.0030713
• Log P: 2.8773956
• Molar Refractivity: 53.1773 cm^3
• Polarizability: 20.67475 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.087

Product Information

• Purity: 95%