2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 41387
• Molecular Formular: C13H16F3N3O3
• Molecular Mass: 319.2796496
• Monoisotopic Mass: 319.11437605
• SMILES: c1(c(N2CCN(CC2)CCO)ccc(c1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O3/c14-13(15,16)10-1-2-11(12(9-10)19(21)22)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8H2
• InChIKey: CSQYNPKWTDSSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl}ethanol
• Synonyms: 1-(2-Hydroxyethyl)-4[2-nitro-4-(trifluoromethyl)phenyl]piperazine; 2-{4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazino}ethan-1-ol 97%; 2-{4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino}-1-ethanol; 2-{4-[2-Nitro-4-(trifluoromethyl)phenyl]-piperazino}-1-ethanol

Database IDs

• CAS Number: 330633-81-3
• MDL Number: MFCD01173874
• PubChem SID: 162046150
• PubChem CID: 2775795

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5347187
• LogD (pH = 7.4): 1.9069955
• Log P: 2.05614
• Molar Refractivity: 76.1274 cm^3
• Polarizability: 27.096561 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%