4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid

C13H8ClF3N2O2 — CID 57468719

IUPAC4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid
SMILESCc1cc(-c2cc(C(F)(F)F)nc(C(=O)O)n2)ccc1Cl
InChIInChI=1S/C13H8ClF3N2O2/c1-6-4-7(2-3-8(6)14)9-5-10(13(15,16)17)19-11(18-9)12(20)21/h2-5H,1H3,(H,20,21)
InChIKeyMDCHBDATNHXOCS-UHFFFAOYSA-N
MW316.67 g/mol
LogP3.82
Rot. Bonds2

About 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid

4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid (PubChem CID 57468719) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid
PubChem CID57468719
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC Name4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid
SMILESCc1cc(-c2cc(C(F)(F)F)nc(C(=O)O)n2)ccc1Cl
InChIInChI=1S/C13H8ClF3N2O2/c1-6-4-7(2-3-8(6)14)9-5-10(13(15,16)17)19-11(18-9)12(20)21/h2-5H,1H3,(H,20,21)
InChIKeyMDCHBDATNHXOCS-UHFFFAOYSA-N
XLogP3.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid (CID 57468719) is 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid is Cc1cc(-c2cc(C(F)(F)F)nc(C(=O)O)n2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The InChIKey is MDCHBDATNHXOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c1-6-4-7(2-3-8(6)14)9-5-10(13(15,16)17)19-11(18-9)12(20)21/h2-5H,1H3,(H,20,21).
What are the key properties of 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid?
4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid has a molecular weight of 316.67 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 57468719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).