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

C12H6ClF3N2O3 — CID 134142257

IUPAC4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(OC(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C12H6ClF3N2O3/c13-7-5-6(1-2-9(7)21-12(14,15)16)8-3-4-17-10(18-8)11(19)20/h1-5H,(H,19,20)
InChIKeyGVLHFTKEPJVHRA-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.39
Rot. Bonds3

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

4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid (PubChem CID 134142257) has the molecular formula C12H6ClF3N2O3 and a molecular weight of 318.64 g/mol. Its IUPAC name is 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
PubChem CID134142257
Molecular FormulaC12H6ClF3N2O3
Molecular Weight318.64 g/mol
Exact Mass318.00
IUPAC Name4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(OC(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C12H6ClF3N2O3/c13-7-5-6(1-2-9(7)21-12(14,15)16)8-3-4-17-10(18-8)11(19)20/h1-5H,(H,19,20)
InChIKeyGVLHFTKEPJVHRA-UHFFFAOYSA-N
XLogP3.39
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid (CID 134142257) is 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid is O=C(O)c1nccc(-c2ccc(OC(F)(F)F)c(Cl)c2)n1.
What is the InChIKey of 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid?
The InChIKey is GVLHFTKEPJVHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O3/c13-7-5-6(1-2-9(7)21-12(14,15)16)8-3-4-17-10(18-8)11(19)20/h1-5H,(H,19,20).
What are the key properties of 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid?
4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid has a molecular weight of 318.64 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134142257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).