5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid

C9H3F4NO3 — CID 83668805

IUPAC5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid
SMILESN#Cc1cc(C(=O)O)c(O)c(C(F)(F)F)c1F
InChIInChI=1S/C9H3F4NO3/c10-6-3(2-14)1-4(8(16)17)7(15)5(6)9(11,12)13/h1,15H,(H,16,17)
InChIKeyJPZUTGOGBIGWGZ-UHFFFAOYSA-N
MW249.12 g/mol
LogP2.12
Rot. Bonds1

About 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid

5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid (PubChem CID 83668805) has the molecular formula C9H3F4NO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid
PubChem CID83668805
Molecular FormulaC9H3F4NO3
Molecular Weight249.12 g/mol
Exact Mass249.00
IUPAC Name5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid
SMILESN#Cc1cc(C(=O)O)c(O)c(C(F)(F)F)c1F
InChIInChI=1S/C9H3F4NO3/c10-6-3(2-14)1-4(8(16)17)7(15)5(6)9(11,12)13/h1,15H,(H,16,17)
InChIKeyJPZUTGOGBIGWGZ-UHFFFAOYSA-N
XLogP2.12
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-2,3-bis(trifluoromethyl)benzoic acid
CID 118815279
3-cyano-4,5-difluorobenzoic acid
CID 105440371
5-chloro-3-cyano-2-hydroxybenzoic acid
CID 130981649
5-(chloromethyl)-3-cyano-2-fluorobenzoic acid
CID 131143725
4-cyano-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118844918
3-cyano-5-fluoro-2-(trifluoromethyl)benzamide
CID 171031115
5-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 133106197
N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide
CID 83405774
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
5-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylic acid
CID 130076275
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
4-chloro-2-cyano-3-(trifluoromethyl)benzoic acid
CID 118845235

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid (CID 83668805) is 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid is N#Cc1cc(C(=O)O)c(O)c(C(F)(F)F)c1F.
What is the InChIKey of 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid?
The InChIKey is JPZUTGOGBIGWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F4NO3/c10-6-3(2-14)1-4(8(16)17)7(15)5(6)9(11,12)13/h1,15H,(H,16,17).
What are the key properties of 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid?
5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid has a molecular weight of 249.12 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-fluoro-2-hydroxy-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 83668805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).