5-[(2-chloro-1,1,2-trifluoroethyl)sulfanyl]pyridin-2-amine

• ChemBase ID: 94573
• Molecular Formular: C7H6ClF3N2S
• Molecular Mass: 242.6491496
• Monoisotopic Mass: 241.98923154
• SMILES: S(c1cnc(cc1)N)C(F)(C(F)Cl)F
• Canonical SMILES: Nc1ccc(cn1)SC(C(Cl)F)(F)F
• InChI: InChI=1S/C7H6ClF3N2S/c8-6(9)7(10,11)14-4-1-2-5(12)13-3-4/h1-3,6H,(H2,12,13)
• InChIKey: SCRPQERVNRVCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-1,1,2-trifluoroethyl)sulfanyl]pyridin-2-amine
• IUPAC Traditional name: 5-[(2-chloro-1,1,2-trifluoroethyl)sulfanyl]pyridin-2-amine
• Synonyms: 2-Amino-5-(2'-chloro-1',1',2'-trifluoroethylthio)pyridine 97%

Database IDs

• MDL Number: MFCD03412175
• PubChem SID: 162081227
• PubChem CID: 44717239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.095637
• LogD (pH = 7.4): 2.5032287
• Log P: 2.5124323
• Molar Refractivity: 51.9183 cm^3
• Polarizability: 18.672554 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful