methyl({[3-(trifluoromethoxy)phenyl]methyl})amine hydrochloride

• ChemBase ID: 238033
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(Oc1cc(CNC)ccc1)(F)(F)F.Cl
• Canonical SMILES: CNCc1cccc(c1)OC(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c1-13-6-7-3-2-4-8(5-7)14-9(10,11)12;/h2-5,13H,6H2,1H3;1H
• InChIKey: VCYMHEWPGSFQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(trifluoromethoxy)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: methyl({[3-(trifluoromethoxy)phenyl]methyl})amine hydrochloride
• Synonyms: methyl({[3-(trifluoromethoxy)phenyl]methyl})amine hydrochloride

Database IDs

• MDL Number: MFCD22375332
• PubChem SID: 164293943
• PubChem CID: 71756070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20457418
• LogD (pH = 7.4): 0.91912556
• Log P: 2.9627063
• Molar Refractivity: 42.3763 cm^3
• Polarizability: 17.371325 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.538

Product Information

• Purity: 95%