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

C19H14ClFN2O3S — CID 141169779

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccsc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H14ClFN2O3S/c20-16-9-12(1-6-17(16)21)19(24)10-18(13-7-8-27-11-13)22-14-2-4-15(5-3-14)23(25)26/h1-9,11,18,22H,10H2
InChIKeySHTVEHCLKKENPY-UHFFFAOYSA-N
MW404.85 g/mol
LogP5.88
Rot. Bonds7

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

1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one (PubChem CID 141169779) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one
PubChem CID141169779
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccsc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H14ClFN2O3S/c20-16-9-12(1-6-17(16)21)19(24)10-18(13-7-8-27-11-13)22-14-2-4-15(5-3-14)23(25)26/h1-9,11,18,22H,10H2
InChIKeySHTVEHCLKKENPY-UHFFFAOYSA-N
XLogP5.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 55.88
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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Related Compounds

rac-3-(4-Nitrophenylamino)-1-(3-chlorophenyl)-3-(3-fluorophenyl)propan-1-one
CID 25145082
rac-3-(4-Nitrophenylamino)-1-(3-chlorophenyl)-3-(4-fluorophenyl)propan-1-one
CID 46906111
rac-3-(4-Nitrophenylamino)-3-(thiophen-3-yl)-1-p-tolylpropan-1-one
CID 46906482
rac-3-(4-Nitrophenylamino)-1-(4-cyanophenyl)-3-(thiophen-3-yl)propan-1-one
CID 46906483
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[[1-(4-nitrophenyl)piperidin-4-yl]amino]propan-1-one
CID 52952309
N-(4-Chloro-2-fluorophenyl)-3-nitro-4-[({[(thiophen-2-YL)methyl]carbamoyl}methyl)sulfanyl]benzamide
CID 4135397
1-[5-(5-Amino-2-fluorophenyl)thiophen-2-yl]-2-(3-chloro-4-fluoroanilino)ethanone
CID 68675791
3-(4-Chloroanilino)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 141165207
1-(4-Chlorophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-2-ylpropan-1-one
CID 141165210
1-(4-Fluorophenyl)-3-(4-nitroanilino)-3-thiophen-2-ylpropan-1-one
CID 141165215
3-(4-Nitroanilino)-1-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169777
1-(4-Methylphenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-thiophen-3-ylpropan-1-one
CID 141169792

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one (CID 141169779) is 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one is O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccsc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one?
The InChIKey is SHTVEHCLKKENPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c20-16-9-12(1-6-17(16)21)19(24)10-18(13-7-8-27-11-13)22-14-2-4-15(5-3-14)23(25)26/h1-9,11,18,22H,10H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one?
1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one has a molecular weight of 404.85 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-nitroanilino)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 141169779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).