[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine

• ChemBase ID: 287715
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: NCc1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: NCc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c8-5-1-4(7(9,10)11)3-13-6(5)2-12/h1,3H,2,12H2
• InChIKey: JVQYWHGODHSTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine
• IUPAC Traditional name: [3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine
• Synonyms: (3-chloro-5-(trifluoromethyl)pyridin-2-yl)methanamine

Database IDs

• CAS Number: 175277-74-4
• MDL Number: MFCD00210134
• PubChem SID: 180673246
• PubChem CID: 11085087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1273483
• LogD (pH = 7.4): 0.5356044
• Log P: 1.4447069
• Molar Refractivity: 42.6308 cm^3
• Polarizability: 16.019657 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%