4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid

C12H7BrF2O2S — CID 116839967

IUPAC4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)c2cc(Br)cs2)cc1
InChIInChI=1S/C12H7BrF2O2S/c13-9-5-10(18-6-9)12(14,15)8-3-1-7(2-4-8)11(16)17/h1-6H,(H,16,17)
InChIKeyFJJRNMCKPUZLCO-UHFFFAOYSA-N
MW333.15 g/mol
LogP4.35
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid

4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid (PubChem CID 116839967) has the molecular formula C12H7BrF2O2S and a molecular weight of 333.15 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid
PubChem CID116839967
Molecular FormulaC12H7BrF2O2S
Molecular Weight333.15 g/mol
Exact Mass331.93
IUPAC Name4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)c2cc(Br)cs2)cc1
InChIInChI=1S/C12H7BrF2O2S/c13-9-5-10(18-6-9)12(14,15)8-3-1-7(2-4-8)11(16)17/h1-6H,(H,16,17)
InChIKeyFJJRNMCKPUZLCO-UHFFFAOYSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid (CID 116839967) is 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid is O=C(O)c1ccc(C(F)(F)c2cc(Br)cs2)cc1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid?
The InChIKey is FJJRNMCKPUZLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2O2S/c13-9-5-10(18-6-9)12(14,15)8-3-1-7(2-4-8)11(16)17/h1-6H,(H,16,17).
What are the key properties of 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid?
4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid has a molecular weight of 333.15 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)-difluoromethyl]benzoic acid is sourced from PubChem (CID 116839967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).