ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate

C14H12F3NO3S — CID 91898851

IUPACethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(O)csc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO3S/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-7,18-19H,2H2,1H3
InChIKeySXQPDHVASUORMK-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.39
Rot. Bonds4

About ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate

ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate (PubChem CID 91898851) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
PubChem CID91898851
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Nameethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(O)csc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3NO3S/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-7,18-19H,2H2,1H3
InChIKeySXQPDHVASUORMK-UHFFFAOYSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,5-dichloroanilino)-4-hydroxythiophene-3-carboxylate
CID 91898845
ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 162621200
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
CID 152940282
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
CID 6615271
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7306281
ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
CID 4549710
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 5-(4-ethylanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79375573
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate (CID 91898851) is ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate is CCOC(=O)c1c(O)csc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate?
The InChIKey is SXQPDHVASUORMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-2-21-13(20)11-10(19)7-22-12(11)18-9-5-3-8(4-6-9)14(15,16)17/h3-7,18-19H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate?
ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate is sourced from PubChem (CID 91898851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).