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

• ChemBase ID: 47655
• Molecular Formular: C9H11F3N2
• Molecular Mass: 204.1922496
• Monoisotopic Mass: 204.08743302
• SMILES: C(c1cc(c(cc1)N(C)C)N)(F)(F)F
• Canonical SMILES: CN(c1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C9H11F3N2/c1-14(2)8-4-3-6(5-7(8)13)9(10,11)12/h3-5H,13H2,1-2H3
• InChIKey: CTAFZNWWARLWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-dimethyl-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-dimethyl-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N~1~,N~1~-dimethyl-4-(trifluoromethyl)-1,2-benzenediamine; N-[2-amino-4-(trifluoromethyl)phenyl]-N,N-dimethylamine

Database IDs

• CAS Number: 183251-95-8
• MDL Number: MFCD06359952
• PubChem SID: 162052418
• PubChem CID: 2529373

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1151931
• LogD (pH = 7.4): 2.13002
• Log P: 2.1302123
• Molar Refractivity: 51.1607 cm^3
• Polarizability: 17.427082 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.543

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%