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

• ChemBase ID: 279337
• Molecular Formular: C10H13F3N2
• Molecular Mass: 218.2188296
• Monoisotopic Mass: 218.10308309
• SMILES: C(c1cc(c(cc1)NCCC)N)(F)(F)F
• Canonical SMILES: CCCNc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C10H13F3N2/c1-2-5-15-9-4-3-7(6-8(9)14)10(11,12)13/h3-4,6,15H,2,5,14H2,1H3
• InChIKey: JUGANOCITAMOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186897
• PubChem SID: 164335247
• PubChem CID: 20635627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2618988
• LogD (pH = 7.4): 2.372664
• Log P: 2.3742769
• Molar Refractivity: 56.1985 cm^3
• Polarizability: 19.232752 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.031

Product Information

• Purity: 95%