1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 272317
• Molecular Formular: C11H12FN3
• Molecular Mass: 205.2314832
• Monoisotopic Mass: 205.10152562
• SMILES: c1(c(n2nccc2)ccc(c1)F)C(N)C
• Canonical SMILES: Fc1ccc(c(c1)C(N)C)n1cccn1
• InChI: InChI=1S/C11H12FN3/c1-8(13)10-7-9(12)3-4-11(10)15-6-2-5-14-15/h2-8H,13H2,1H3
• InChIKey: MPBWZLSWKVZFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[5-fluoro-2-(pyrazol-1-yl)phenyl]ethanamine
• Synonyms: 1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD11137162
• PubChem SID: 164328227
• PubChem CID: 43188918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.258219
• LogD (pH = 7.4): -0.45558393
• Log P: 1.7441097
• Molar Refractivity: 57.5283 cm^3
• Polarizability: 22.257383 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%