1-(2-fluorophenyl)-3-(prop-2-yn-1-yl)urea

• ChemBase ID: 262461
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: C(=O)(Nc1c(F)cccc1)NCC#C
• Canonical SMILES: C#CCNC(=O)Nc1ccccc1F
• InChI: InChI=1S/C10H9FN2O/c1-2-7-12-10(14)13-9-6-4-3-5-8(9)11/h1,3-6H,7H2,(H2,12,13,14)
• InChIKey: HVUSDBVZTWWOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-3-(prop-2-yn-1-yl)urea
• IUPAC Traditional name: 1-(2-fluorophenyl)-3-(prop-2-yn-1-yl)urea
• Synonyms: 1-(2-fluorophenyl)-3-prop-2-yn-1-ylurea

Database IDs

• MDL Number: MFCD10662852
• PubChem SID: 164318371
• PubChem CID: 25603804

CALCULATED PROPERTIES

• Acid pKa: 11.481622
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4718713
• LogD (pH = 7.4): 1.4718375
• Log P: 1.4718717
• Molar Refractivity: 52.291 cm^3
• Polarizability: 18.629047 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%