1-[4-(4-chloro-1H-pyrazol-1-yl)-3-fluorophenyl]ethan-1-amine

• ChemBase ID: 240584
• Molecular Formular: C11H11ClFN3
• Molecular Mass: 239.6765432
• Monoisotopic Mass: 239.06255327
• SMILES: n1(ncc(c1)Cl)c1c(cc(cc1)C(N)C)F
• Canonical SMILES: Clc1cnn(c1)c1ccc(cc1F)C(N)C
• InChI: InChI=1S/C11H11ClFN3/c1-7(14)8-2-3-11(10(13)4-8)16-6-9(12)5-15-16/h2-7H,14H2,1H3
• InChIKey: YJBUNAFIDMMSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chloro-1H-pyrazol-1-yl)-3-fluorophenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(4-chloropyrazol-1-yl)-3-fluorophenyl]ethanamine
• Synonyms: 1-[4-(4-chloro-1H-pyrazol-1-yl)-3-fluorophenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD12822934
• PubChem SID: 164296494
• PubChem CID: 61036176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6509416
• LogD (pH = 7.4): 0.18635648
• Log P: 2.3481543
• Molar Refractivity: 62.3331 cm^3
• Polarizability: 24.18016 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%