2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

C12H8F4N2O2 — CID 107119607

IUPAC2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc(C(F)(F)F)n2)c1F
InChIInChI=1S/C12H8F4N2O2/c13-10-7(2-1-3-8(10)11(19)20)6-18-5-4-9(17-18)12(14,15)16/h1-5H,6H2,(H,19,20)
InChIKeyGSDNBOCWRHHWSH-UHFFFAOYSA-N
MW288.20 g/mol
LogP2.79
Rot. Bonds3

About 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid

2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (PubChem CID 107119607) has the molecular formula C12H8F4N2O2 and a molecular weight of 288.20 g/mol. Its IUPAC name is 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
PubChem CID107119607
Molecular FormulaC12H8F4N2O2
Molecular Weight288.20 g/mol
Exact Mass288.05
IUPAC Name2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc(C(F)(F)F)n2)c1F
InChIInChI=1S/C12H8F4N2O2/c13-10-7(2-1-3-8(10)11(19)20)6-18-5-4-9(17-18)12(14,15)16/h1-5H,6H2,(H,19,20)
InChIKeyGSDNBOCWRHHWSH-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid (CID 107119607) is 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc(C(F)(F)F)n2)c1F.
What is the InChIKey of 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is GSDNBOCWRHHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O2/c13-10-7(2-1-3-8(10)11(19)20)6-18-5-4-9(17-18)12(14,15)16/h1-5H,6H2,(H,19,20).
What are the key properties of 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid?
2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 288.20 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 107119607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).