4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid

C13H7F6NO2S — CID 23456886

IUPAC4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid
SMILESO=C(O)c1cscc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7F6NO2S/c14-12(15,16)6-1-7(13(17,18)19)3-8(2-6)20-10-5-23-4-9(10)11(21)22/h1-5,20H,(H,21,22)
InChIKeyAXDCPVDHIQVEQM-UHFFFAOYSA-N
MW355.26 g/mol
LogP5.23
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid

4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid (PubChem CID 23456886) has the molecular formula C13H7F6NO2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid
PubChem CID23456886
Molecular FormulaC13H7F6NO2S
Molecular Weight355.26 g/mol
Exact Mass355.01
IUPAC Name4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid
SMILESO=C(O)c1cscc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H7F6NO2S/c14-12(15,16)6-1-7(13(17,18)19)3-8(2-6)20-10-5-23-4-9(10)11(21)22/h1-5,20H,(H,21,22)
InChIKeyAXDCPVDHIQVEQM-UHFFFAOYSA-N
XLogP5.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.26
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(trifluoromethyl)-3-pyridinyl]amino]benzoic acid
CID 171343423
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 91615060
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid
CID 11293246
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
4-tert-butyl-2-(3-tert-butylanilino)benzoic acid
CID 139034527
2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxylic acid
CID 116700317
2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid
CID 171358053
6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxylic acid
CID 60790862
3-(thiophene-3-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 61234942
2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 116700991
1-[3,5-bis(trifluoromethyl)phenyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 21498375
2-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 87450920

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid (CID 23456886) is 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid is O=C(O)c1cscc1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid?
The InChIKey is AXDCPVDHIQVEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6NO2S/c14-12(15,16)6-1-7(13(17,18)19)3-8(2-6)20-10-5-23-4-9(10)11(21)22/h1-5,20H,(H,21,22).
What are the key properties of 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid?
4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid has a molecular weight of 355.26 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)anilino]thiophene-3-carboxylic acid is sourced from PubChem (CID 23456886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).