2-[(prop-2-en-1-yl)amino]-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 278477
• Molecular Formular: C11H9F3N2
• Molecular Mass: 226.1977696
• Monoisotopic Mass: 226.07178296
• SMILES: C(c1cc(C#N)c(cc1)NCC=C)(F)(F)F
• Canonical SMILES: C=CCNc1ccc(cc1C#N)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2/c1-2-5-16-10-4-3-9(11(12,13)14)6-8(10)7-15/h2-4,6,16H,1,5H2
• InChIKey: IJIWVDKFMNFWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-en-1-yl)amino]-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-(prop-2-en-1-ylamino)-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-(prop-2-en-1-ylamino)-5-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD11206706
• PubChem SID: 164334387
• PubChem CID: 43153559

CALCULATED PROPERTIES

• Acid pKa: 17.56788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9106278
• LogD (pH = 7.4): 2.911211
• Log P: 2.9112184
• Molar Refractivity: 57.1098 cm^3
• Polarizability: 19.674248 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.618

Product Information

• Purity: 95%