4-{[(2,2,2-trifluoroethyl)amino]methyl}benzonitrile hydrochloride

• ChemBase ID: 258400
• Molecular Formular: C10H10ClF3N2
• Molecular Mass: 250.6480096
• Monoisotopic Mass: 250.04846067
• SMILES: C(F)(F)(F)CNCc1ccc(C#N)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)CNCC(F)(F)F.Cl
• InChI: InChI=1S/C10H9F3N2.ClH/c11-10(12,13)7-15-6-9-3-1-8(5-14)2-4-9;/h1-4,15H,6-7H2;1H
• InChIKey: HRSHLAIBWWQLKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,2,2-trifluoroethyl)amino]methyl}benzonitrile hydrochloride
• IUPAC Traditional name: 4-{[(2,2,2-trifluoroethyl)amino]methyl}benzonitrile hydrochloride
• Synonyms: 4-{[(2,2,2-trifluoroethyl)amino]methyl}benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD11768314
• PubChem SID: 164314310
• PubChem CID: 42919628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2879224
• LogD (pH = 7.4): 2.3420515
• Log P: 2.342787
• Molar Refractivity: 50.4777 cm^3
• Polarizability: 18.480337 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.231

Product Information

• Purity: 95%