(propan-2-yl)(2,2,2-trifluoroethyl)amine

• ChemBase ID: 264038
• Molecular Formular: C5H10F3N
• Molecular Mass: 141.1348096
• Monoisotopic Mass: 141.07653399
• SMILES: C(CNC(C)C)(F)(F)F
• Canonical SMILES: CC(NCC(F)(F)F)C
• InChI: InChI=1S/C5H10F3N/c1-4(2)9-3-5(6,7)8/h4,9H,3H2,1-2H3
• InChIKey: HGYBLSGXXVTNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: isopropyl(2,2,2-trifluoroethyl)amine
• Synonyms: propan-2-yl(2,2,2-trifluoroethyl)amine; N-(2,2,2-trifluoroethyl)-2-propanamine

Database IDs

• CAS Number: 778556-98-2
• MDL Number: MFCD09811387
• PubChem SID: 164319948
• PubChem CID: 22103697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2685908
• LogD (pH = 7.4): 1.5309796
• Log P: 1.5356008
• Molar Refractivity: 29.3109 cm^3
• Polarizability: 10.893812 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%