(prop-2-yn-1-yl)(2,2,2-trifluoroethyl)amine

• ChemBase ID: 261014
• Molecular Formular: C5H6F3N
• Molecular Mass: 137.1030496
• Monoisotopic Mass: 137.04523386
• SMILES: C(F)(F)(F)CNCC#C
• Canonical SMILES: C#CCNCC(F)(F)F
• InChI: InChI=1S/C5H6F3N/c1-2-3-9-4-5(6,7)8/h1,9H,3-4H2
• InChIKey: YTCIJTPVWBJEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-yn-1-yl)(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: prop-2-yn-1-yl(2,2,2-trifluoroethyl)amine
• Synonyms: prop-2-yn-1-yl(2,2,2-trifluoroethyl)amine

Database IDs

• MDL Number: MFCD11149687
• PubChem SID: 164316924
• PubChem CID: 28562999

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9703393
• LogD (pH = 7.4): 0.9900437
• Log P: 0.99030083
• Molar Refractivity: 27.7237 cm^3
• Polarizability: 9.863742 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%