(pentan-3-yl)(2,2,2-trifluoroethyl)amine

• ChemBase ID: 258169
• Molecular Formular: C7H14F3N
• Molecular Mass: 169.1879696
• Monoisotopic Mass: 169.10783411
• SMILES: C(CNC(CC)CC)(F)(F)F
• Canonical SMILES: CCC(NCC(F)(F)F)CC
• InChI: InChI=1S/C7H14F3N/c1-3-6(4-2)11-5-7(8,9)10/h6,11H,3-5H2,1-2H3
• InChIKey: XEJNAPLYVAVCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentan-3-yl)(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: pentan-3-yl(2,2,2-trifluoroethyl)amine
• Synonyms: pentan-3-yl(2,2,2-trifluoroethyl)amine

Database IDs

• MDL Number: MFCD09943407
• PubChem SID: 164314079
• PubChem CID: 24704116

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1217868
• LogD (pH = 7.4): 2.5704947
• Log P: 2.5806456
• Molar Refractivity: 38.3589 cm^3
• Polarizability: 14.464586 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.666

Product Information

• Purity: 95%