3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole

C18H9ClF6N2O2 — CID 19746761

IUPAC3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1c[nH]c(-c2cc(F)c(C(F)F)cc2C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H9ClF6N2O2/c19-9-3-1-8(2-4-9)15-14(27(28)29)7-26-16(15)10-6-13(20)11(17(21)22)5-12(10)18(23,24)25/h1-7,17,26H
InChIKeyPWQKAJJYSPHVFP-UHFFFAOYSA-N
MW434.72 g/mol
LogP7.01
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole

3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole (PubChem CID 19746761) has the molecular formula C18H9ClF6N2O2 and a molecular weight of 434.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole
PubChem CID19746761
Molecular FormulaC18H9ClF6N2O2
Molecular Weight434.72 g/mol
Exact Mass434.03
IUPAC Name3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole
SMILESO=[N+]([O-])c1c[nH]c(-c2cc(F)c(C(F)F)cc2C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H9ClF6N2O2/c19-9-3-1-8(2-4-9)15-14(27(28)29)7-26-16(15)10-6-13(20)11(17(21)22)5-12(10)18(23,24)25/h1-7,17,26H
InChIKeyPWQKAJJYSPHVFP-UHFFFAOYSA-N
XLogP7.01
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.72
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole?
The IUPAC name of 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole (CID 19746761) is 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole?
The canonical SMILES for 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole is O=[N+]([O-])c1c[nH]c(-c2cc(F)c(C(F)F)cc2C(F)(F)F)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole?
The InChIKey is PWQKAJJYSPHVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF6N2O2/c19-9-3-1-8(2-4-9)15-14(27(28)29)7-26-16(15)10-6-13(20)11(17(21)22)5-12(10)18(23,24)25/h1-7,17,26H.
What are the key properties of 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole?
3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole has a molecular weight of 434.72 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]-4-nitro-1H-pyrrole is sourced from PubChem (CID 19746761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).