3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid

C15H8F4O4 — CID 173322334

IUPAC3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C15H8F4O4/c16-8-2-3-9(14(22)23)10(6-8)11-5-7(13(20)21)1-4-12(11)15(17,18)19/h1-6H,(H,20,21)(H,22,23)
InChIKeyCJSGEMATIBZWGG-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.91
Rot. Bonds3

About 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid

3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid (PubChem CID 173322334) has the molecular formula C15H8F4O4 and a molecular weight of 328.22 g/mol. Its IUPAC name is 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
PubChem CID173322334
Molecular FormulaC15H8F4O4
Molecular Weight328.22 g/mol
Exact Mass328.04
IUPAC Name3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C(F)(F)F)c(-c2cc(F)ccc2C(=O)O)c1
InChIInChI=1S/C15H8F4O4/c16-8-2-3-9(14(22)23)10(6-8)11-5-7(13(20)21)1-4-12(11)15(17,18)19/h1-6H,(H,20,21)(H,22,23)
InChIKeyCJSGEMATIBZWGG-UHFFFAOYSA-N
XLogP3.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid (CID 173322334) is 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C(F)(F)F)c(-c2cc(F)ccc2C(=O)O)c1.
What is the InChIKey of 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is CJSGEMATIBZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4O4/c16-8-2-3-9(14(22)23)10(6-8)11-5-7(13(20)21)1-4-12(11)15(17,18)19/h1-6H,(H,20,21)(H,22,23).
What are the key properties of 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid?
3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 328.22 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 173322334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).