1-N-(propan-2-yl)-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 42571
• Molecular Formular: C10H13F3N2
• Molecular Mass: 218.2188296
• Monoisotopic Mass: 218.10308309
• SMILES: c1(cc(c(NC(C)C)cc1)N)C(F)(F)F
• Canonical SMILES: CC(Nc1ccc(cc1N)C(F)(F)F)C
• InChI: InChI=1S/C10H13F3N2/c1-6(2)15-9-4-3-7(5-8(9)14)10(11,12)13/h3-6,15H,14H2,1-2H3
• InChIKey: ZNVHJHXDEMIHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(propan-2-yl)-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-isopropyl-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N~1~-Isopropyl-4-(trifluoromethyl)-1,2-benzenediamine; 3-Amino-4-(isopropylamino)benzotrifluoride 97%

Database IDs

• CAS Number: 175277-91-5
• MDL Number: MFCD00084879
• PubChem SID: 162047334
• PubChem CID: 735814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.137732
• LogD (pH = 7.4): 2.2664137
• Log P: 2.2683294
• Molar Refractivity: 56.0933 cm^3
• Polarizability: 19.23264 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61°C; 63 - 65 °C; 63-65°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%