2-chloro-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 41666
• Molecular Formular: C10H6ClF3N2
• Molecular Mass: 246.6162496
• Monoisotopic Mass: 246.01716054
• SMILES: c1(cc(nc(c1C#N)Cl)C1CC1)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)nc(cc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C10H6ClF3N2/c11-9-6(4-15)7(10(12,13)14)3-8(16-9)5-1-2-5/h3,5H,1-2H2
• InChIKey: PTRGOELLIOIXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-6-cyclopropyl-4-(trifluoromethyl)-nicotinonitrile; 2-Chloro-6-cyclopropyl-4-(trifluoromethyl)pyridine-3-carbonitrile; 2-Chloro-3-cyano-6-cyclopropyl-4-(trifluoromethyl)pyridine; 2-Chloro-6-cyclopropyl-4-(trifluoromethyl)nicotinonitrile

Database IDs

• CAS Number: 478049-48-8
• MDL Number: MFCD01316492
• PubChem SID: 162046429
• PubChem CID: 1480158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2249062
• LogD (pH = 7.4): 3.2249062
• Log P: 3.2249062
• Molar Refractivity: 53.4532 cm^3
• Polarizability: 19.262028 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%