1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one

C20H14ClF3N2O3S — CID 141165210

IUPAC1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF3N2O3S/c21-13-5-3-12(4-6-13)18(27)11-16(19-2-1-9-30-19)25-14-7-8-17(26(28)29)15(10-14)20(22,23)24/h1-10,16,25H,11H2
InChIKeyURISPKIMIYGRCM-UHFFFAOYSA-N
MW454.86 g/mol
LogP6.75
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one

1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one (PubChem CID 141165210) has the molecular formula C20H14ClF3N2O3S and a molecular weight of 454.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one
PubChem CID141165210
Molecular FormulaC20H14ClF3N2O3S
Molecular Weight454.86 g/mol
Exact Mass454.04
IUPAC Name1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClF3N2O3S/c21-13-5-3-12(4-6-13)18(27)11-16(19-2-1-9-30-19)25-14-7-8-17(26(28)29)15(10-14)20(22,23)24/h1-10,16,25H,11H2
InChIKeyURISPKIMIYGRCM-UHFFFAOYSA-N
XLogP6.75
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 56.75
H-Bond Donors ≤ 51
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 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one (CID 141165210) is 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one?
The InChIKey is URISPKIMIYGRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3S/c21-13-5-3-12(4-6-13)18(27)11-16(19-2-1-9-30-19)25-14-7-8-17(26(28)29)15(10-14)20(22,23)24/h1-10,16,25H,11H2.
What are the key properties of 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one?
1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one has a molecular weight of 454.86 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 141165210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).