2-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 54517
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: c1(cnc(c(c1)C=O)N)C(F)(F)F
• Canonical SMILES: O=Cc1cc(cnc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)5-1-4(3-13)6(11)12-2-5/h1-3H,(H2,11,12)
• InChIKey: NIQLESVRCYJLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-Amino-5-(trifluoromethyl)nicotinaldehyde; 2-Amino-5-(trifluoromethyl)nicotinaldehyde

Database IDs

• CAS Number: 944904-70-5
• MDL Number: MFCD10696253
• PubChem SID: 162059280
• PubChem CID: 50989693

CALCULATED PROPERTIES

• Acid pKa: 19.930147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7146347
• LogD (pH = 7.4): 1.7608315
• Log P: 1.7614558
• Molar Refractivity: 41.4727 cm^3
• Polarizability: 13.878065 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H5F3N2O

DETAILS

Sigma Aldrich - ADE000170

Other Notes
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