3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine

• ChemBase ID: 253214
• Molecular Formular: C10H8F3N
• Molecular Mass: 199.1724296
• Monoisotopic Mass: 199.06088392
• SMILES: C(c1cc(C#CCN)ccc1)(F)(F)F
• Canonical SMILES: NCC#Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7H,6,14H2
• InChIKey: DSWJTEWSTNBRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine
• Synonyms: 3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine

Database IDs

• MDL Number: MFCD08729260
• PubChem SID: 164309124
• PubChem CID: 16227697

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2894641
• LogD (pH = 7.4): 1.2778938
• Log P: 2.4507067
• Molar Refractivity: 46.137 cm^3
• Polarizability: 17.334171 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%