4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid

C12H7F3O2S — CID 112745569

IUPAC4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cscc2C(F)(F)F)cc1
InChIInChI=1S/C12H7F3O2S/c13-12(14,15)10-6-18-5-9(10)7-1-3-8(4-2-7)11(16)17/h1-6H,(H,16,17)
InChIKeyBCNMXDMMCIYKBF-UHFFFAOYSA-N
MW272.25 g/mol
LogP4.13
Rot. Bonds2

About 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid

4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid (PubChem CID 112745569) has the molecular formula C12H7F3O2S and a molecular weight of 272.25 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid
PubChem CID112745569
Molecular FormulaC12H7F3O2S
Molecular Weight272.25 g/mol
Exact Mass272.01
IUPAC Name4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cscc2C(F)(F)F)cc1
InChIInChI=1S/C12H7F3O2S/c13-12(14,15)10-6-18-5-9(10)7-1-3-8(4-2-7)11(16)17/h1-6H,(H,16,17)
InChIKeyBCNMXDMMCIYKBF-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid
CID 176657557
4-[2,3-bis(trifluoromethyl)phenyl]benzoic acid
CID 87400968
4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 135326305
2-chloro-5-[4-(trifluoromethyl)thiophen-3-yl]phenol
CID 112745659
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 91615060
zinc;oxygen(2-);terephthalic acid
CID 68542267
terephthalic acid
CID 160582437
4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
CID 59002552
4-[5-hydroxy-2-(4-hydroxyphenyl)phenyl]benzoic acid
CID 175428259
[4-(trifluoromethyl)thiophen-3-yl] hydrogen carbonate
CID 69466137
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid?
The IUPAC name of 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid (CID 112745569) is 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid is O=C(O)c1ccc(-c2cscc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid?
The InChIKey is BCNMXDMMCIYKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O2S/c13-12(14,15)10-6-18-5-9(10)7-1-3-8(4-2-7)11(16)17/h1-6H,(H,16,17).
What are the key properties of 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid?
4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid has a molecular weight of 272.25 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)thiophen-3-yl]benzoic acid is sourced from PubChem (CID 112745569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).