4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid

C17H9F3O8 — CID 69217251

IUPAC4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H9F3O8/c18-17(19,20)12-7(3-4-9(14(23)24)11(12)16(27)28)6-1-2-8(13(21)22)10(5-6)15(25)26/h1-5H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyZDZPOLPAHIYCHK-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.17
Rot. Bonds5

About 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid

4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid (PubChem CID 69217251) has the molecular formula C17H9F3O8 and a molecular weight of 398.25 g/mol. Its IUPAC name is 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid.

Molecular Properties

Compound Name4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
PubChem CID69217251
Molecular FormulaC17H9F3O8
Molecular Weight398.25 g/mol
Exact Mass398.02
IUPAC Name4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H9F3O8/c18-17(19,20)12-7(3-4-9(14(23)24)11(12)16(27)28)6-1-2-8(13(21)22)10(5-6)15(25)26/h1-5H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyZDZPOLPAHIYCHK-UHFFFAOYSA-N
XLogP3.17
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid
CID 150972668
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
CID 166784470
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
4-(2-fluorophenyl)phthalic acid
CID 71119653
2-methyl-4-phenyl-3-(trifluoromethyl)benzoic acid
CID 67541759
4-[2,3,4-tris(trifluoromethyl)phenyl]benzoic acid
CID 176657557
5-(2-fluorophenyl)-2-(trifluoromethyl)benzoic acid
CID 46314102
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333245
2-fluoro-4-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755421
2-fluoro-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755403

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid?
The IUPAC name of 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid (CID 69217251) is 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid.
What is the SMILES notation for 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid?
The canonical SMILES for 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid is O=C(O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid?
The InChIKey is ZDZPOLPAHIYCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3O8/c18-17(19,20)12-7(3-4-9(14(23)24)11(12)16(27)28)6-1-2-8(13(21)22)10(5-6)15(25)26/h1-5H,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid?
4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid has a molecular weight of 398.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid is sourced from PubChem (CID 69217251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).