1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]ethan-1-amine

• ChemBase ID: 243604
• Molecular Formular: C13H16FN3
• Molecular Mass: 233.2846432
• Monoisotopic Mass: 233.13282575
• SMILES: n1(nc(cc1C)C)c1c(cc(cc1)C(N)C)F
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1F)C(N)C
• InChI: InChI=1S/C13H16FN3/c1-8-6-9(2)17(16-8)13-5-4-11(10(3)15)7-12(13)14/h4-7,10H,15H2,1-3H3
• InChIKey: VEAQAAHHXLSNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]ethanamine
• Synonyms: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-fluorophenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD11137173
• PubChem SID: 164299514
• PubChem CID: 43188934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92550945
• LogD (pH = 7.4): -0.090330936
• Log P: 2.0750413
• Molar Refractivity: 67.2695 cm^3
• Polarizability: 25.788395 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.224

Product Information

• Purity: 95%