(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)urea

• ChemBase ID: 127463
• Molecular Formular: C14H19F3N4O
• Molecular Mass: 316.3220696
• Monoisotopic Mass: 316.15109591
• SMILES: C1CN(CCN1CCNC(=O)N)c1cccc(c1)C(F)(F)F
• Canonical SMILES: NC(=O)NCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)
• InChIKey: CHQKHXJPWDSTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)urea
• IUPAC Traditional name: fluprazine
• Synonyms: Fluprazine

Database IDs

• CAS Number: 76716-60-4
• PubChem SID: 162221782
• PubChem CID: 71153
• Chemspider ID: 64297
• Unique Ingredient Identifier: 713BBL6840
• Wikipedia Title: Fluprazine

CALCULATED PROPERTIES

• Acid pKa: 15.261013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.046587333
• LogD (pH = 7.4): 1.3393564
• Log P: 1.494575
• Molar Refractivity: 78.5807 cm^3
• Polarizability: 28.637669 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled