N-(prop-2-yn-1-yl)-4-(trifluoromethyl)aniline

• ChemBase ID: 241130
• Molecular Formular: C10H8F3N
• Molecular Mass: 199.1724296
• Monoisotopic Mass: 199.06088392
• SMILES: C(c1ccc(NCC#C)cc1)(F)(F)F
• Canonical SMILES: C#CCNc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N/c1-2-7-14-9-5-3-8(4-6-9)10(11,12)13/h1,3-6,14H,7H2
• InChIKey: JYMURXMWDRMJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-(prop-2-yn-1-yl)-4-(trifluoromethyl)aniline
• Synonyms: N-(prop-2-yn-1-yl)-4-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD16664395
• PubChem SID: 164297040
• PubChem CID: 60679268

CALCULATED PROPERTIES

• Acid pKa: 17.849518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5511792
• LogD (pH = 7.4): 2.5519457
• Log P: 2.5519555
• Molar Refractivity: 49.8057 cm^3
• Polarizability: 16.994478 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.653

Product Information

• Purity: 95%