4-[difluoro(thiophen-2-yl)methyl]benzoic acid

C12H8F2O2S — CID 116839960

IUPAC4-[difluoro(thiophen-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)c2cccs2)cc1
InChIInChI=1S/C12H8F2O2S/c13-12(14,10-2-1-7-17-10)9-5-3-8(4-6-9)11(15)16/h1-7H,(H,15,16)
InChIKeyIBLXDZZNMXEMJZ-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.59
Rot. Bonds3

About 4-[difluoro(thiophen-2-yl)methyl]benzoic acid

4-[difluoro(thiophen-2-yl)methyl]benzoic acid (PubChem CID 116839960) has the molecular formula C12H8F2O2S and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[difluoro(thiophen-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[difluoro(thiophen-2-yl)methyl]benzoic acid
PubChem CID116839960
Molecular FormulaC12H8F2O2S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Name4-[difluoro(thiophen-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)c2cccs2)cc1
InChIInChI=1S/C12H8F2O2S/c13-12(14,10-2-1-7-17-10)9-5-3-8(4-6-9)11(15)16/h1-7H,(H,15,16)
InChIKeyIBLXDZZNMXEMJZ-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid
CID 116839967
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
2,2-difluoro-1-(4-fluorophenyl)-2-thiophen-2-ylethanone
CID 10538975
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
CID 80528287
2-methyl-2-thiophen-2-ylpropanoic acid;hydrochloride
CID 67842906
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
2-fluoro-1-phenyl-2-thiophen-2-ylbutan-1-one
CID 174927610
2-hydroxy-2,2-dithiophen-2-ylacetic acid;hydrate
CID 141178133
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
1,1,3-trifluoro-1-thiophen-2-ylpropan-2-one
CID 14717701

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(thiophen-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[difluoro(thiophen-2-yl)methyl]benzoic acid (CID 116839960) is 4-[difluoro(thiophen-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[difluoro(thiophen-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[difluoro(thiophen-2-yl)methyl]benzoic acid is O=C(O)c1ccc(C(F)(F)c2cccs2)cc1.
What is the InChIKey of 4-[difluoro(thiophen-2-yl)methyl]benzoic acid?
The InChIKey is IBLXDZZNMXEMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2O2S/c13-12(14,10-2-1-7-17-10)9-5-3-8(4-6-9)11(15)16/h1-7H,(H,15,16).
What are the key properties of 4-[difluoro(thiophen-2-yl)methyl]benzoic acid?
4-[difluoro(thiophen-2-yl)methyl]benzoic acid has a molecular weight of 254.26 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(thiophen-2-yl)methyl]benzoic acid is sourced from PubChem (CID 116839960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).