1-N-methyl-3-(trifluoromethyl)benzene-1,4-diamine

• ChemBase ID: 283134
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC)N
• Canonical SMILES: CNc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H9F3N2/c1-13-5-2-3-7(12)6(4-5)8(9,10)11/h2-4,13H,12H2,1H3
• InChIKey: CELZLLGYMCAGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methyl-3-(trifluoromethyl)benzene-1,4-diamine
• IUPAC Traditional name: 1-N-methyl-3-(trifluoromethyl)benzene-1,4-diamine
• Synonyms: 1-N-methyl-3-(trifluoromethyl)benzene-1,4-diamine

Database IDs

• MDL Number: MFCD10690843
• PubChem SID: 180668665
• PubChem CID: 33788995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8744683
• LogD (pH = 7.4): 1.4777877
• Log P: 1.4949465
• Molar Refractivity: 46.9259 cm^3
• Polarizability: 15.628803 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%