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

C12H7ClF2N2O2 — CID 55127342

IUPAC2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(Cl)cc2)nc1C(F)F
InChIInChI=1S/C12H7ClF2N2O2/c13-7-3-1-6(2-4-7)11-16-5-8(12(18)19)9(17-11)10(14)15/h1-5,10H,(H,18,19)
InChIKeyYHYLXTFWRJZYCT-UHFFFAOYSA-N
MW284.65 g/mol
LogP3.43
Rot. Bonds3

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

2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 55127342) has the molecular formula C12H7ClF2N2O2 and a molecular weight of 284.65 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID55127342
Molecular FormulaC12H7ClF2N2O2
Molecular Weight284.65 g/mol
Exact Mass284.02
IUPAC Name2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(Cl)cc2)nc1C(F)F
InChIInChI=1S/C12H7ClF2N2O2/c13-7-3-1-6(2-4-7)11-16-5-8(12(18)19)9(17-11)10(14)15/h1-5,10H,(H,18,19)
InChIKeyYHYLXTFWRJZYCT-UHFFFAOYSA-N
XLogP3.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.65
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid (CID 55127342) is 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(Cl)cc2)nc1C(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is YHYLXTFWRJZYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N2O2/c13-7-3-1-6(2-4-7)11-16-5-8(12(18)19)9(17-11)10(14)15/h1-5,10H,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid?
2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 284.65 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(difluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 55127342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).