4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid

C12H6F4N2O2 — CID 134154503

IUPAC4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H6F4N2O2/c13-8-2-1-6(5-7(8)12(14,15)16)9-3-4-17-10(18-9)11(19)20/h1-5H,(H,19,20)
InChIKeyHQLQDFCZUHBOTF-UHFFFAOYSA-N
MW286.18 g/mol
LogP3.00
Rot. Bonds2

About 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid

4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid (PubChem CID 134154503) has the molecular formula C12H6F4N2O2 and a molecular weight of 286.18 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
PubChem CID134154503
Molecular FormulaC12H6F4N2O2
Molecular Weight286.18 g/mol
Exact Mass286.04
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C12H6F4N2O2/c13-8-2-1-6(5-7(8)12(14,15)16)9-3-4-17-10(18-9)11(19)20/h1-5H,(H,19,20)
InChIKeyHQLQDFCZUHBOTF-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 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-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

Related Compounds

CID 134147961
CID 134147961
CID 608255
CID 608255
CID 82661260
CID 82661260
CID 116899761
CID 116899761
CID 117523700
CID 117523700
CID 134136793
CID 134136793
CID 134137782
CID 134137782
CID 134138586
CID 134138586
CID 52947078
CID 52947078
CID 82663512
CID 82663512
CID 130136116
CID 130136116
CID 134146801
CID 134146801

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid (CID 134154503) is 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid is O=C(O)c1nccc(-c2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The InChIKey is HQLQDFCZUHBOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N2O2/c13-8-2-1-6(5-7(8)12(14,15)16)9-3-4-17-10(18-9)11(19)20/h1-5H,(H,19,20).
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-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 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134154503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).