4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid

C12H5Cl2F3N2O2 — CID 57468718

IUPAC4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H5Cl2F3N2O2/c13-6-2-1-5(3-7(6)14)8-4-9(12(15,16)17)19-10(18-8)11(20)21/h1-4H,(H,20,21)
InChIKeyANAFMTZZUXBQTA-UHFFFAOYSA-N
MW337.08 g/mol
LogP4.17
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid

4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid (PubChem CID 57468718) has the molecular formula C12H5Cl2F3N2O2 and a molecular weight of 337.08 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid
PubChem CID57468718
Molecular FormulaC12H5Cl2F3N2O2
Molecular Weight337.08 g/mol
Exact Mass335.97
IUPAC Name4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H5Cl2F3N2O2/c13-6-2-1-5(3-7(6)14)8-4-9(12(15,16)17)19-10(18-8)11(20)21/h1-4H,(H,20,21)
InChIKeyANAFMTZZUXBQTA-UHFFFAOYSA-N
XLogP4.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.08
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid (CID 57468718) is 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid is O=C(O)c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid?
The InChIKey is ANAFMTZZUXBQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F3N2O2/c13-6-2-1-5(3-7(6)14)8-4-9(12(15,16)17)19-10(18-8)11(20)21/h1-4H,(H,20,21).
What are the key properties of 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid?
4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid has a molecular weight of 337.08 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 57468718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).