4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid

C18H10F4O8 — CID 118000585

IUPAC4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
SMILESO=C(O)c1ccc(C(F)(F)C(F)(F)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C18H10F4O8/c19-17(20,7-1-3-9(13(23)24)11(5-7)15(27)28)18(21,22)8-2-4-10(14(25)26)12(6-8)16(29)30/h1-6H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyMIBVLZCMEJIFDL-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.36
Rot. Bonds7

About 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid

4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid (PubChem CID 118000585) has the molecular formula C18H10F4O8 and a molecular weight of 430.26 g/mol. Its IUPAC name is 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
PubChem CID118000585
Molecular FormulaC18H10F4O8
Molecular Weight430.26 g/mol
Exact Mass430.03
IUPAC Name4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
SMILESO=C(O)c1ccc(C(F)(F)C(F)(F)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C18H10F4O8/c19-17(20,7-1-3-9(13(23)24)11(5-7)15(27)28)18(21,22)8-2-4-10(14(25)26)12(6-8)16(29)30/h1-6H,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyMIBVLZCMEJIFDL-UHFFFAOYSA-N
XLogP3.36
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid
CID 23501976
4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
CID 141070674
2-amino-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 167162361
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride
CID 159602146
bis(carbon dioxide);4-(1,1,1-trifluoro-2-phenylpropan-2-yl)phthalic acid
CID 159105724
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
CID 175172345
CID 175172345
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
5-bromo-2-fluorobenzoic acid;2-fluoro-5-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 157176978
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid?
The IUPAC name of 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid (CID 118000585) is 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid.
What is the SMILES notation for 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid?
The canonical SMILES for 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid is O=C(O)c1ccc(C(F)(F)C(F)(F)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid?
The InChIKey is MIBVLZCMEJIFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4O8/c19-17(20,7-1-3-9(13(23)24)11(5-7)15(27)28)18(21,22)8-2-4-10(14(25)26)12(6-8)16(29)30/h1-6H,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid?
4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid has a molecular weight of 430.26 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid is sourced from PubChem (CID 118000585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).