5-fluoro-3-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 98219
• Molecular Formular: C7H6F4N2
• Molecular Mass: 194.1295528
• Monoisotopic Mass: 194.04671108
• SMILES: FC(c1c(c(cc(c1)F)N)N)(F)F
• Canonical SMILES: Fc1cc(N)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H6F4N2/c8-3-1-4(7(9,10)11)6(13)5(12)2-3/h1-2H,12-13H2
• InChIKey: HGBKWCAURJPXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 5-fluoro-3-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 5-Fluoro-3-(trifluoromethyl)phenylene-1,2-diamine; 2,3-Diamino-5-fluorobenzotrifluoride 97%

Database IDs

• MDL Number: MFCD03094268
• PubChem SID: 162084671
• PubChem CID: 2774461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3357532
• LogD (pH = 7.4): 1.3359419
• Log P: 1.3359443
• Molar Refractivity: 41.6489 cm^3
• Polarizability: 13.764306 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant