3-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol

• ChemBase ID: 9407
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: c1(ccc2c(c1)nc([nH]2)CCCO)C(F)(F)F
• Canonical SMILES: OCCCc1nc2c([nH]1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
• InChIKey: FDRMNTVCDKSRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol
• IUPAC Traditional name: 3-[5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]propan-1-ol
• Synonyms: 2-(3-Hydroxy-n-propyl)-5-(trifluoromethyl)-benzimidazole; 3-[5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl]propan-1-ol; 2-(3-Hydroxypropyl)-5-(trifluoromethyl)-1H-benzimidazole 97%; 2-(3-hydroxypropyl)-5-(trifluoromethyl)benzimidazole

Database IDs

• CAS Number: 175135-15-6
• MDL Number: MFCD00067735
• PubChem SID: 160972714
• PubChem CID: 2775098

CALCULATED PROPERTIES

• Acid pKa: 12.449016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4309062
• LogD (pH = 7.4): 1.9543072
• Log P: 1.9688431
• Molar Refractivity: 56.5395 cm^3
• Polarizability: 21.777437 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Harmful
• TSCA Listed: false

Product Information

• Purity: 97%