2,3-dichloro-5-(trifluoromethyl)pyridin-4-amine

• ChemBase ID: 50701
• Molecular Formular: C6H3Cl2F3N2
• Molecular Mass: 231.0026296
• Monoisotopic Mass: 229.96253813
• SMILES: c1(c(c(c(nc1)Cl)Cl)N)C(F)(F)F
• Canonical SMILES: Clc1ncc(c(c1Cl)N)C(F)(F)F
• InChI: InChI=1S/C6H3Cl2F3N2/c7-3-4(12)2(6(9,10)11)1-13-5(3)8/h1H,(H2,12,13)
• InChIKey: RKSOZYZBQVGYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(trifluoromethyl)pyridin-4-amine
• IUPAC Traditional name: 2,3-dichloro-5-(trifluoromethyl)pyridin-4-amine
• Synonyms: 2,3-Dichloro-5-(trifluoromethyl)-4-pyridinamine

Database IDs

• CAS Number: 431942-80-2
• MDL Number: MFCD14581629
• PubChem SID: 162055464
• PubChem CID: 45588050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2322617
• LogD (pH = 7.4): 2.2327561
• Log P: 2.2327623
• Molar Refractivity: 45.2461 cm^3
• Polarizability: 16.017311 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%