4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid

C14H7ClF4O2 — CID 53228331

IUPAC4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H7ClF4O2/c15-8-2-3-9(13(20)21)10(6-8)7-1-4-12(16)11(5-7)14(17,18)19/h1-6H,(H,20,21)
InChIKeyXLIAHAFQZMAGCO-UHFFFAOYSA-N
MW318.65 g/mol
LogP4.86
Rot. Bonds2

About 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid

4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 53228331) has the molecular formula C14H7ClF4O2 and a molecular weight of 318.65 g/mol. Its IUPAC name is 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
PubChem CID53228331
Molecular FormulaC14H7ClF4O2
Molecular Weight318.65 g/mol
Exact Mass318.01
IUPAC Name4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H7ClF4O2/c15-8-2-3-9(13(20)21)10(6-8)7-1-4-12(16)11(5-7)14(17,18)19/h1-6H,(H,20,21)
InChIKeyXLIAHAFQZMAGCO-UHFFFAOYSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid (CID 53228331) is 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid is O=C(O)c1ccc(Cl)cc1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is XLIAHAFQZMAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF4O2/c15-8-2-3-9(13(20)21)10(6-8)7-1-4-12(16)11(5-7)14(17,18)19/h1-6H,(H,20,21).
What are the key properties of 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid?
4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 318.65 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 53228331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).