4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile

C18H9ClF3N3O2 — CID 19746789

IUPAC4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H9ClF3N3O2/c19-13-7-5-12(6-8-13)15-16(25(26)27)14(17(24-15)18(20,21)22)11-3-1-10(9-23)2-4-11/h1-8,24H
InChIKeyPIBSCAYESSAODE-UHFFFAOYSA-N
MW391.74 g/mol
LogP5.80
Rot. Bonds3

About 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile

4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile (PubChem CID 19746789) has the molecular formula C18H9ClF3N3O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile
PubChem CID19746789
Molecular FormulaC18H9ClF3N3O2
Molecular Weight391.74 g/mol
Exact Mass391.03
IUPAC Name4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H9ClF3N3O2/c19-13-7-5-12(6-8-13)15-16(25(26)27)14(17(24-15)18(20,21)22)11-3-1-10(9-23)2-4-11/h1-8,24H
InChIKeyPIBSCAYESSAODE-UHFFFAOYSA-N
XLogP5.80
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.74
LogP ≤ 55.80
H-Bond Donors ≤ 51
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 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile (CID 19746789) is 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile is N#Cc1ccc(-c2c(C(F)(F)F)[nH]c(-c3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile?
The InChIKey is PIBSCAYESSAODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N3O2/c19-13-7-5-12(6-8-13)15-16(25(26)27)14(17(24-15)18(20,21)22)11-3-1-10(9-23)2-4-11/h1-8,24H.
What are the key properties of 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile?
4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile has a molecular weight of 391.74 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-4-nitro-2-(trifluoromethyl)-1H-pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 19746789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).