1-ethyl-6-fluoro-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 248166
• Molecular Formular: C9H10FN3
• Molecular Mass: 179.1942032
• Monoisotopic Mass: 179.08587556
• SMILES: c1(n(c2c(n1)ccc(c2)F)CC)N
• Canonical SMILES: CCn1c(N)nc2c1cc(F)cc2
• InChI: InChI=1S/C9H10FN3/c1-2-13-8-5-6(10)3-4-7(8)12-9(13)11/h3-5H,2H2,1H3,(H2,11,12)
• InChIKey: UCRCMDCTLLABSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-fluoro-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-ethyl-6-fluoro-1,3-benzodiazol-2-amine
• Synonyms: 1-ethyl-6-fluoro-1H-1,3-benzodiazol-2-amine

Database IDs

• MDL Number: MFCD16841036
• PubChem SID: 164304076
• PubChem CID: 62377002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43985617
• LogD (pH = 7.4): 1.1850611
• Log P: 1.838014
• Molar Refractivity: 49.0039 cm^3
• Polarizability: 19.027416 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%