4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}-3-hydroxybutanenitrile

• ChemBase ID: 97819
• Molecular Formular: C10H9ClF3N3O
• Molecular Mass: 279.6461696
• Monoisotopic Mass: 279.03862426
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)NCC(CC#N)O
• Canonical SMILES: N#CCC(CNc1ncc(cc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C10H9ClF3N3O/c11-8-3-6(10(12,13)14)4-16-9(8)17-5-7(18)1-2-15/h3-4,7,18H,1,5H2,(H,16,17)
• InChIKey: LTZIGNBKBAUAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}-3-hydroxybutanenitrile
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}-3-hydroxybutanenitrile
• Synonyms: 4-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylamino]-3-hydroxybutyronitrile 97%

Database IDs

• MDL Number: MFCD01315213
• PubChem SID: 162084358
• PubChem CID: 2773921

CALCULATED PROPERTIES

• Acid pKa: 14.219793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4406078
• LogD (pH = 7.4): 1.447227
• Log P: 1.4473121
• Molar Refractivity: 60.9127 cm^3
• Polarizability: 21.734509 Å^3
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• Storage Warning: Irritant