4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid

C20H6F16O4 — CID 22908516

IUPAC4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(C(F)(F)F)cc(-c2cc(C(F)(F)F)c(C(=O)O)c(C(F)(F)C(F)(F)F)c2)cc1C(F)(F)C(F)(F)F
InChIInChI=1S/C20H6F16O4/c21-15(22,19(31,32)33)7-1-5(3-9(17(25,26)27)11(7)13(37)38)6-2-8(16(23,24)20(34,35)36)12(14(39)40)10(4-6)18(28,29)30/h1-4H,(H,37,38)(H,39,40)
InChIKeyJNBVABSEXKNFHX-UHFFFAOYSA-N
MW614.23 g/mol
LogP8.10
Rot. Bonds5

About 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid

4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid (PubChem CID 22908516) has the molecular formula C20H6F16O4 and a molecular weight of 614.23 g/mol. Its IUPAC name is 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid
PubChem CID22908516
Molecular FormulaC20H6F16O4
Molecular Weight614.23 g/mol
Exact Mass614.00
IUPAC Name4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1c(C(F)(F)F)cc(-c2cc(C(F)(F)F)c(C(=O)O)c(C(F)(F)C(F)(F)F)c2)cc1C(F)(F)C(F)(F)F
InChIInChI=1S/C20H6F16O4/c21-15(22,19(31,32)33)7-1-5(3-9(17(25,26)27)11(7)13(37)38)6-2-8(16(23,24)20(34,35)36)12(14(39)40)10(4-6)18(28,29)30/h1-4H,(H,37,38)(H,39,40)
InChIKeyJNBVABSEXKNFHX-UHFFFAOYSA-N
XLogP8.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.23
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

4-amino-2-fluoro-6-(trifluoromethyl)benzoic acid
CID 19986954
4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 135326305
2-methyl-4,6-bis(trifluoromethyl)pyridine-3-carboxylic acid
CID 163198807
2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
CID 159936045
4-[4-carboxy-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzoic acid
CID 59002552
2-methoxy-4-methyl-6-(trifluoromethyl)benzene-1,3-dicarboxylic acid
CID 82667545
4-chloro-2-cyano-6-(trifluoromethyl)benzoic acid
CID 118828419
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
6-methyl-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 19257215
2-methoxy-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 82389554
3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661428
2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
CID 2777996

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid (CID 22908516) is 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid is O=C(O)c1c(C(F)(F)F)cc(-c2cc(C(F)(F)F)c(C(=O)O)c(C(F)(F)C(F)(F)F)c2)cc1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid?
The InChIKey is JNBVABSEXKNFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6F16O4/c21-15(22,19(31,32)33)7-1-5(3-9(17(25,26)27)11(7)13(37)38)6-2-8(16(23,24)20(34,35)36)12(14(39)40)10(4-6)18(28,29)30/h1-4H,(H,37,38)(H,39,40).
What are the key properties of 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid?
4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid has a molecular weight of 614.23 g/mol, XLogP of 8.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-6-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22908516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).