1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

• ChemBase ID: 262807
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: C(CNc1c(N)cccc1)(F)(F)F
• Canonical SMILES: Nc1ccccc1NCC(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c9-8(10,11)5-13-7-4-2-1-3-6(7)12/h1-4,13H,5,12H2
• InChIKey: NFSPFOSYVVXQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
• Synonyms: 1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD10693400
• PubChem SID: 164318717
• PubChem CID: 43115453

CALCULATED PROPERTIES

• Acid pKa: 15.274178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5650737
• LogD (pH = 7.4): 1.5721039
• Log P: 1.5721942
• Molar Refractivity: 46.4023 cm^3
• Polarizability: 15.644195 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.207

Product Information

• Purity: 95%