1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 238545
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)C=O
• Canonical SMILES: O=Cc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c1-15-8-3-2-6(10(11,12)13)4-7(8)14-9(15)5-16/h2-5H,1H3
• InChIKey: MSNVBPGZFMHSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-methyl-5-(trifluoromethyl)-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD19288829
• PubChem SID: 164294455
• PubChem CID: 54772659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7386484
• LogD (pH = 7.4): 2.7397544
• Log P: 2.7397685
• Molar Refractivity: 51.8869 cm^3
• Polarizability: 19.430462 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.398

Product Information

• Purity: 95%