4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

C12H6ClF3N2O2 — CID 22831559

IUPAC4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)nc1-c1ccccc1Cl
InChIInChI=1S/C12H6ClF3N2O2/c13-8-4-2-1-3-6(8)9-7(10(19)20)5-17-11(18-9)12(14,15)16/h1-5H,(H,19,20)
InChIKeyOBNGSLMBJRKJIO-UHFFFAOYSA-N
MW302.64 g/mol
LogP3.51
Rot. Bonds2

About 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid

4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 22831559) has the molecular formula C12H6ClF3N2O2 and a molecular weight of 302.64 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID22831559
Molecular FormulaC12H6ClF3N2O2
Molecular Weight302.64 g/mol
Exact Mass302.01
IUPAC Name4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)F)nc1-c1ccccc1Cl
InChIInChI=1S/C12H6ClF3N2O2/c13-8-4-2-1-3-6(8)9-7(10(19)20)5-17-11(18-9)12(14,15)16/h1-5H,(H,19,20)
InChIKeyOBNGSLMBJRKJIO-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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 22831559) is 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(C(F)(F)F)nc1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is OBNGSLMBJRKJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2O2/c13-8-4-2-1-3-6(8)9-7(10(19)20)5-17-11(18-9)12(14,15)16/h1-5H,(H,19,20).
What are the key properties of 4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid?
4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-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-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22831559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).