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

C12H6ClF3N2O2 — CID 134148848

IUPAC4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(C(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C12H6ClF3N2O2/c13-8-5-6(1-2-7(8)12(14,15)16)9-3-4-17-10(18-9)11(19)20/h1-5H,(H,19,20)
InChIKeyBACOBOAGNYTXGM-UHFFFAOYSA-N
MW302.64 g/mol
LogP3.51
Rot. Bonds2

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

4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid (PubChem CID 134148848) has the molecular formula C12H6ClF3N2O2 and a molecular weight of 302.64 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
PubChem CID134148848
Molecular FormulaC12H6ClF3N2O2
Molecular Weight302.64 g/mol
Exact Mass302.01
IUPAC Name4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(C(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C12H6ClF3N2O2/c13-8-5-6(1-2-7(8)12(14,15)16)9-3-4-17-10(18-9)11(19)20/h1-5H,(H,19,20)
InChIKeyBACOBOAGNYTXGM-UHFFFAOYSA-N
XLogP3.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-chloro-4-(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid (CID 134148848) is 4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid is O=C(O)c1nccc(-c2ccc(C(F)(F)F)c(Cl)c2)n1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
The InChIKey is BACOBOAGNYTXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2/c13-8-5-6(1-2-7(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-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid?
4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid has a molecular weight of 302.64 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134148848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).