4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid

C25H14F6O8 — CID 141070674

IUPAC4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(=O)O)c(C(=O)O)c2)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C25H14F6O8/c26-24(27,28)12-3-1-11(2-4-12)23(25(29,30)31,13-5-7-15(19(32)33)17(9-13)21(36)37)14-6-8-16(20(34)35)18(10-14)22(38)39/h1-10H,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyCMIPTAQSQJGMMJ-UHFFFAOYSA-N
MW556.37 g/mol
LogP5.39
Rot. Bonds7

About 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid

4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid (PubChem CID 141070674) has the molecular formula C25H14F6O8 and a molecular weight of 556.37 g/mol. Its IUPAC name is 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid.

Molecular Properties

Compound Name4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
PubChem CID141070674
Molecular FormulaC25H14F6O8
Molecular Weight556.37 g/mol
Exact Mass556.06
IUPAC Name4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
SMILESO=C(O)c1ccc(C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(=O)O)c(C(=O)O)c2)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C25H14F6O8/c26-24(27,28)12-3-1-11(2-4-12)23(25(29,30)31,13-5-7-15(19(32)33)17(9-13)21(36)37)14-6-8-16(20(34)35)18(10-14)22(38)39/h1-10H,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyCMIPTAQSQJGMMJ-UHFFFAOYSA-N
XLogP5.39
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.37
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
CID 118000585
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phthalic acid
CID 23501976
2-[2-hydroxy-4-(trifluoromethyl)benzoyl]benzoic acid
CID 171830769
4-[2-[4-carboxy-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 22908511
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
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333
2-ethenyl-4-(trifluoromethyl)benzoic acid
CID 154659502
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 163536086
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid?
The IUPAC name of 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid (CID 141070674) is 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid.
What is the SMILES notation for 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid?
The canonical SMILES for 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid is O=C(O)c1ccc(C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(=O)O)c(C(=O)O)c2)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid?
The InChIKey is CMIPTAQSQJGMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F6O8/c26-24(27,28)12-3-1-11(2-4-12)23(25(29,30)31,13-5-7-15(19(32)33)17(9-13)21(36)37)14-6-8-16(20(34)35)18(10-14)22(38)39/h1-10H,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid?
4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid has a molecular weight of 556.37 g/mol, XLogP of 5.39, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid is sourced from PubChem (CID 141070674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).