2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine

C22H16Cl2FN3O4 — CID 58226593

IUPAC2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C22H16Cl2FN3O4/c23-17-7-1-13(11-21(17)27(29)30)19-9-10-20(26(19)16-5-3-15(25)4-6-16)14-2-8-18(24)22(12-14)28(31)32/h1-8,11-12,19-20H,9-10H2
InChIKeyOAXZVBFTYQCRDR-UHFFFAOYSA-N
MW476.29 g/mol
LogP7.03
Rot. Bonds5

About 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine

2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine (PubChem CID 58226593) has the molecular formula C22H16Cl2FN3O4 and a molecular weight of 476.29 g/mol. Its IUPAC name is 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine
PubChem CID58226593
Molecular FormulaC22H16Cl2FN3O4
Molecular Weight476.29 g/mol
Exact Mass475.05
IUPAC Name2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C22H16Cl2FN3O4/c23-17-7-1-13(11-21(17)27(29)30)19-9-10-20(26(19)16-5-3-15(25)4-6-16)14-2-8-18(24)22(12-14)28(31)32/h1-8,11-12,19-20H,9-10H2
InChIKeyOAXZVBFTYQCRDR-UHFFFAOYSA-N
XLogP7.03
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.29
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine?
The IUPAC name of 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine (CID 58226593) is 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine.
What is the SMILES notation for 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine?
The canonical SMILES for 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine is O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine?
The InChIKey is OAXZVBFTYQCRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O4/c23-17-7-1-13(11-21(17)27(29)30)19-9-10-20(26(19)16-5-3-15(25)4-6-16)14-2-8-18(24)22(12-14)28(31)32/h1-8,11-12,19-20H,9-10H2.
What are the key properties of 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine?
2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine has a molecular weight of 476.29 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine is sourced from PubChem (CID 58226593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).