[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine

• ChemBase ID: 25172
• Molecular Formular: C14H18FN3
• Molecular Mass: 247.3112232
• Monoisotopic Mass: 247.14847581
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCC(CC1)CN
• Canonical SMILES: NCC1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C14H18FN3/c15-11-5-6-12-13(7-11)18-14(17-12)10-3-1-9(8-16)2-4-10/h5-7,9-10H,1-4,8,16H2,(H,17,18)
• InChIKey: VAWJGTDTWLTONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-fluoro-1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine
• IUPAC Traditional name: [4-(5-fluoro-1H-1,3-benzodiazol-2-yl)cyclohexyl]methanamine
• Synonyms: [4-(5-Fluoro-1H-benzimidazol-2-yl)cyclohexyl]-methylamine

Database IDs

• MDL Number: MFCD09971893
• PubChem SID: 160988479
• PubChem CID: 28307433

CALCULATED PROPERTIES

• Acid pKa: 12.48079
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1625599
• LogD (pH = 7.4): -0.17109658
• Log P: 2.4601853
• Molar Refractivity: 68.8856 cm^3
• Polarizability: 27.90246 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false