1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrrole

• ChemBase ID: 95543
• Molecular Formular: C11H7F3N2O2
• Molecular Mass: 256.1806896
• Monoisotopic Mass: 256.04596213
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)n1cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1n1cccc1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2/c12-11(13,14)8-3-4-9(10(7-8)16(17)18)15-5-1-2-6-15/h1-7H
• InChIKey: FBMZMYJNCROIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrole
• Synonyms: 1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrrole

Database IDs

• MDL Number: MFCD00119450
• PubChem SID: 162082192
• PubChem CID: 2779960

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.3982
• LogD (pH = 7.4): 3.3982
• Log P: 3.3982
• Molar Refractivity: 69.1088 cm^3
• Polarizability: 21.369507 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2