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

C21H17F3N2O3S — CID 141169792

IUPAC1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccsc2)cc1
InChIInChI=1S/C21H17F3N2O3S/c1-13-2-4-14(5-3-13)20(27)11-18(15-8-9-30-12-15)25-16-6-7-19(26(28)29)17(10-16)21(22,23)24/h2-10,12,18,25H,11H2,1H3
InChIKeyBLQAYZWZASJZIG-UHFFFAOYSA-N
MW434.44 g/mol
LogP6.41
Rot. Bonds7

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

1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one (PubChem CID 141169792) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one
PubChem CID141169792
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one
SMILESCc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccsc2)cc1
InChIInChI=1S/C21H17F3N2O3S/c1-13-2-4-14(5-3-13)20(27)11-18(15-8-9-30-12-15)25-16-6-7-19(26(28)29)17(10-16)21(22,23)24/h2-10,12,18,25H,11H2,1H3
InChIKeyBLQAYZWZASJZIG-UHFFFAOYSA-N
XLogP6.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 56.41
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-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one (CID 141169792) is 1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one is Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2ccsc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one?
The InChIKey is BLQAYZWZASJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-13-2-4-14(5-3-13)20(27)11-18(15-8-9-30-12-15)25-16-6-7-19(26(28)29)17(10-16)21(22,23)24/h2-10,12,18,25H,11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one?
1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one has a molecular weight of 434.44 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 141169792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).