1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one

C19H15FN2O3S — CID 141165215

IUPAC1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O3S/c20-14-5-3-13(4-6-14)18(23)12-17(19-2-1-11-26-19)21-15-7-9-16(10-8-15)22(24)25/h1-11,17,21H,12H2
InChIKeySRQCRYNUDVQLIF-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.22
Rot. Bonds7

About 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one

1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one (PubChem CID 141165215) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one
PubChem CID141165215
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Name1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccs1)c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O3S/c20-14-5-3-13(4-6-14)18(23)12-17(19-2-1-11-26-19)21-15-7-9-16(10-8-15)22(24)25/h1-11,17,21H,12H2
InChIKeySRQCRYNUDVQLIF-UHFFFAOYSA-N
XLogP5.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.22
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-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one (CID 141165215) is 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccs1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one?
The InChIKey is SRQCRYNUDVQLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c20-14-5-3-13(4-6-14)18(23)12-17(19-2-1-11-26-19)21-15-7-9-16(10-8-15)22(24)25/h1-11,17,21H,12H2.
What are the key properties of 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one?
1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one has a molecular weight of 370.41 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 141165215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).