3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid

C15H9F3O4 — CID 53226200

IUPAC3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H9F3O4/c16-15(17,18)12-6-10(5-11(7-12)14(21)22)8-1-3-9(4-2-8)13(19)20/h1-7H,(H,19,20)(H,21,22)
InChIKeyZSACUTOXWGVAFC-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.77
Rot. Bonds3

About 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid

3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 53226200) has the molecular formula C15H9F3O4 and a molecular weight of 310.23 g/mol. Its IUPAC name is 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
PubChem CID53226200
Molecular FormulaC15H9F3O4
Molecular Weight310.23 g/mol
Exact Mass310.05
IUPAC Name3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H9F3O4/c16-15(17,18)12-6-10(5-11(7-12)14(21)22)8-1-3-9(4-2-8)13(19)20/h1-7H,(H,19,20)(H,21,22)
InChIKeyZSACUTOXWGVAFC-UHFFFAOYSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53228337
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 172652344
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-[3-(hydroxymethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53225363
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
3-[4-[(phenylhydrazinylidene)methyl]phenyl]-5-(trifluoromethyl)benzoic acid
CID 169382658
4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]-2,5-bis(trifluoromethyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
CID 135326305
methyl 3-(4-chlorophenyl)-5-(trifluoromethyl)benzoate
CID 75488414
3-(2-methylsulfanylphenyl)-5-(trifluoromethyl)benzoic acid
CID 53226384
3-(4-carbamoylphenyl)-5-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 139392279
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
methyl 3-(4-methylsulfanylphenyl)-5-(trifluoromethyl)benzoate
CID 75488208

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid (CID 53226200) is 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is ZSACUTOXWGVAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O4/c16-15(17,18)12-6-10(5-11(7-12)14(21)22)8-1-3-9(4-2-8)13(19)20/h1-7H,(H,19,20)(H,21,22).
What are the key properties of 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid?
3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 310.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxyphenyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 53226200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).