1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine

C21H13F3N2O2 — CID 67175558

IUPAC1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine
SMILESO=[N+]([O-])c1ccc(-c2cccc(-c3ccn4ccccc34)c2C(F)(F)F)cc1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)20-16(14-7-9-15(10-8-14)26(27)28)4-3-5-18(20)17-11-13-25-12-2-1-6-19(17)25/h1-13H
InChIKeyXJHSHJJBKPAPJQ-UHFFFAOYSA-N
MW382.34 g/mol
LogP6.20
Rot. Bonds3

About 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine

1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine (PubChem CID 67175558) has the molecular formula C21H13F3N2O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine.

Molecular Properties

Compound Name1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine
PubChem CID67175558
Molecular FormulaC21H13F3N2O2
Molecular Weight382.34 g/mol
Exact Mass382.09
IUPAC Name1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine
SMILESO=[N+]([O-])c1ccc(-c2cccc(-c3ccn4ccccc34)c2C(F)(F)F)cc1
InChIInChI=1S/C21H13F3N2O2/c22-21(23,24)20-16(14-7-9-15(10-8-14)26(27)28)4-3-5-18(20)17-11-13-25-12-2-1-6-19(17)25/h1-13H
InChIKeyXJHSHJJBKPAPJQ-UHFFFAOYSA-N
XLogP6.20
TPSA47.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine?
The IUPAC name of 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine (CID 67175558) is 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine.
What is the SMILES notation for 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine?
The canonical SMILES for 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine is O=[N+]([O-])c1ccc(-c2cccc(-c3ccn4ccccc34)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine?
The InChIKey is XJHSHJJBKPAPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O2/c22-21(23,24)20-16(14-7-9-15(10-8-14)26(27)28)4-3-5-18(20)17-11-13-25-12-2-1-6-19(17)25/h1-13H.
What are the key properties of 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine?
1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine has a molecular weight of 382.34 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenyl)-2-(trifluoromethyl)phenyl]indolizine is sourced from PubChem (CID 67175558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).