1-(3,4-difluorophenyl)-3-(prop-2-yn-1-yl)urea

• ChemBase ID: 262462
• Molecular Formular: C10H8F2N2O
• Molecular Mass: 210.1801264
• Monoisotopic Mass: 210.06046933
• SMILES: C(=O)(Nc1cc(c(cc1)F)F)NCC#C
• Canonical SMILES: C#CCNC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C10H8F2N2O/c1-2-5-13-10(15)14-7-3-4-8(11)9(12)6-7/h1,3-4,6H,5H2,(H2,13,14,15)
• InChIKey: NPDKISSXMVNCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-3-(prop-2-yn-1-yl)urea
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-3-(prop-2-yn-1-yl)urea
• Synonyms: 1-(3,4-difluorophenyl)-3-prop-2-yn-1-ylurea

Database IDs

• MDL Number: MFCD13195856
• PubChem SID: 164318372
• PubChem CID: 45792078

CALCULATED PROPERTIES

• Acid pKa: 13.232357
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6145736
• LogD (pH = 7.4): 1.614573
• Log P: 1.6145736
• Molar Refractivity: 52.5074 cm^3
• Polarizability: 18.409962 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.325

Product Information

• Purity: 95%