1-N,1-N-dimethyl-3-(trifluoromethyl)benzene-1,4-diamine hydrochloride

• ChemBase ID: 256537
• Molecular Formular: C9H12ClF3N2
• Molecular Mass: 240.6531896
• Monoisotopic Mass: 240.06411073
• SMILES: c1(C(F)(F)F)cc(N(C)C)ccc1N.Cl
• Canonical SMILES: CN(c1ccc(c(c1)C(F)(F)F)N)C.Cl
• InChI: InChI=1S/C9H11F3N2.ClH/c1-14(2)6-3-4-8(13)7(5-6)9(10,11)12;/h3-5H,13H2,1-2H3;1H
• InChIKey: SBXKNCLWNJWTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-3-(trifluoromethyl)benzene-1,4-diamine hydrochloride
• IUPAC Traditional name: 1-N,1-N-dimethyl-3-(trifluoromethyl)benzene-1,4-diamine hydrochloride
• Synonyms: N-[4-amino-3-(trifluoromethyl)phenyl]-N,N-dimethylamine hydrochloride

Database IDs

• MDL Number: MFCD10686915
• PubChem SID: 164312447
• PubChem CID: 42941130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6638728
• LogD (pH = 7.4): 2.1197877
• Log P: 2.1302123
• Molar Refractivity: 51.1607 cm^3
• Polarizability: 17.426493 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.543

Product Information

• Purity: 95%