1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea

• ChemBase ID: 407231
• Molecular Formular: C12H13F4N3O
• Molecular Mass: 291.2447328
• Monoisotopic Mass: 291.09947493
• SMILES: C(c1cc(NC(=O)N[C@@H]2CCNC2)c(cc1)F)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1F)C(F)(F)F)N[C@H]1CNCC1
• InChI: InChI=1S/C12H13F4N3O/c13-9-2-1-7(12(14,15)16)5-10(9)19-11(20)18-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20)/t8-/m1/s1
• InChIKey: PFBQGNMBRIJWGF-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-[(3R)-pyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4523325
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.5273428
• LogD (pH = 7.4): -1.1041175
• Log P: 1.4717664
• Molar Refractivity: 65.9755 cm^3
• Polarizability: 23.68647 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.35
• LOG S: -3.33
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 3