4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid

C16H10F4O4 — CID 86052762

IUPAC4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)C(F)(F)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H10F4O4/c17-15(18,11-5-1-9(2-6-11)13(21)22)16(19,20)12-7-3-10(4-8-12)14(23)24/h1-8H,(H,21,22)(H,23,24)
InChIKeyMUVNURSABCPZBB-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.97
Rot. Bonds5

About 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid

4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid (PubChem CID 86052762) has the molecular formula C16H10F4O4 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
PubChem CID86052762
Molecular FormulaC16H10F4O4
Molecular Weight342.24 g/mol
Exact Mass342.05
IUPAC Name4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)C(F)(F)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H10F4O4/c17-15(18,11-5-1-9(2-6-11)13(21)22)16(19,20)12-7-3-10(4-8-12)14(23)24/h1-8H,(H,21,22)(H,23,24)
InChIKeyMUVNURSABCPZBB-UHFFFAOYSA-N
XLogP3.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
terephthalic acid
CID 160582437
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
potassium;terephthalic acid;hydroxide
CID 157415014
silver;terephthalic acid;zinc
CID 88512761
zinc;oxygen(2-);terephthalic acid
CID 68542267

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid?
The IUPAC name of 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid (CID 86052762) is 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid is O=C(O)c1ccc(C(F)(F)C(F)(F)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid?
The InChIKey is MUVNURSABCPZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O4/c17-15(18,11-5-1-9(2-6-11)13(21)22)16(19,20)12-7-3-10(4-8-12)14(23)24/h1-8H,(H,21,22)(H,23,24).
What are the key properties of 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid?
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid has a molecular weight of 342.24 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid is sourced from PubChem (CID 86052762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).