2-chloro-5-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 51116
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1(c(cc(cn1)C(F)(F)F)N)Cl
• Canonical SMILES: Clc1ncc(cc1N)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-5-4(11)1-3(2-12-5)6(8,9)10/h1-2H,11H2
• InChIKey: HABKYPVMMHBOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridin-3-amine
• Synonyms: 2-Chloro-5-(trifluoromethyl)pyridin-3-amine; 3-Amino-2-chloro-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 72587-18-9
• MDL Number: MFCD07375383
• PubChem SID: 162055879
• PubChem CID: 12919757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6287143
• LogD (pH = 7.4): 1.6287178
• Log P: 1.6287178
• Molar Refractivity: 40.4413 cm^3
• Polarizability: 13.963758 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%