6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

C12H6F4N2O2 — CID 44633152

IUPAC6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C12H6F4N2O2/c13-8-2-1-6(3-7(8)12(14,15)16)9-4-10(11(19)20)18-5-17-9/h1-5H,(H,19,20)
InChIKeyAPXXWDOJQAHCGR-UHFFFAOYSA-N
MW286.18 g/mol
LogP3.00
Rot. Bonds2

About 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid

6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 44633152) has the molecular formula C12H6F4N2O2 and a molecular weight of 286.18 g/mol. Its IUPAC name is 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
PubChem CID44633152
Molecular FormulaC12H6F4N2O2
Molecular Weight286.18 g/mol
Exact Mass286.04
IUPAC Name6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C12H6F4N2O2/c13-8-2-1-6(3-7(8)12(14,15)16)9-4-10(11(19)20)18-5-17-9/h1-5H,(H,19,20)
InChIKeyAPXXWDOJQAHCGR-UHFFFAOYSA-N
XLogP3.00
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid (CID 44633152) is 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(F)c(C(F)(F)F)c2)ncn1.
What is the InChIKey of 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is APXXWDOJQAHCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N2O2/c13-8-2-1-6(3-7(8)12(14,15)16)9-4-10(11(19)20)18-5-17-9/h1-5H,(H,19,20).
What are the key properties of 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 286.18 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 44633152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).