4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid

C19H8F12O4 — CID 22908511

IUPAC4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H8F12O4/c20-16(21,22)11-5-7(1-3-9(11)13(32)33)15(18(26,27)28,19(29,30)31)8-2-4-10(14(34)35)12(6-8)17(23,24)25/h1-6H,(H,32,33)(H,34,35)
InChIKeyDJJQOLCXUZEUCQ-UHFFFAOYSA-N
MW528.25 g/mol
LogP6.53
Rot. Bonds4

About 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid

4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 22908511) has the molecular formula C19H8F12O4 and a molecular weight of 528.25 g/mol. Its IUPAC name is 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID22908511
Molecular FormulaC19H8F12O4
Molecular Weight528.25 g/mol
Exact Mass528.02
IUPAC Name4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H8F12O4/c20-16(21,22)11-5-7(1-3-9(11)13(32)33)15(18(26,27)28,19(29,30)31)8-2-4-10(14(34)35)12(6-8)17(23,24)25/h1-6H,(H,32,33)(H,34,35)
InChIKeyDJJQOLCXUZEUCQ-UHFFFAOYSA-N
XLogP6.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.25
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline
CID 18388526
4-[1-amino-2-(3,4-dicarboxyphenyl)-1-(difluoroamino)-1,3,3,3-tetrafluoropropan-2-yl]phthalic acid;hydride
CID 159602146
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
[4-carboxy-3-(trifluoromethyl)phenyl]-trimethylazanium
CID 87200170
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylbenzoic acid
CID 170081650
4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
CID 118000585
4-[2-(2,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene-1,3-dicarboxylic acid
CID 22156069
4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
CID 141070674
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid (CID 22908511) is 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(F)(F)F)c2)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is DJJQOLCXUZEUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F12O4/c20-16(21,22)11-5-7(1-3-9(11)13(32)33)15(18(26,27)28,19(29,30)31)8-2-4-10(14(34)35)12(6-8)17(23,24)25/h1-6H,(H,32,33)(H,34,35).
What are the key properties of 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid?
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 528.25 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 22908511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).