1-N,1-N-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine hydrochloride

• ChemBase ID: 123811
• Molecular Formular: C9H12ClF3N2
• Molecular Mass: 240.6531896
• Monoisotopic Mass: 240.06411073
• SMILES: c1(C(F)(F)F)c(ccc(c1)N)N(C)C.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)N(C)C.Cl
• InChI: InChI=1S/C9H11F3N2.ClH/c1-14(2)8-4-3-6(13)5-7(8)9(10,11)12;/h3-5H,13H2,1-2H3;1H
• InChIKey: TXEUEHVGWHPYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine hydrochloride
• IUPAC Traditional name: 1-N,1-N-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine hydrochloride
• Synonyms: N1,N1-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine hydrochloride

Database IDs

• PubChem SID: 162218164
• PubChem CID: 51051913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0359414
• LogD (pH = 7.4): 2.128887
• Log P: 2.1302123
• Molar Refractivity: 51.1607 cm^3
• Polarizability: 17.426489 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl