4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid

C11H6ClFN2O2 — CID 134136793

IUPAC4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H6ClFN2O2/c12-7-2-1-6(5-8(7)13)9-3-4-14-10(15-9)11(16)17/h1-5H,(H,16,17)
InChIKeyDTUNOBYXOUURCD-UHFFFAOYSA-N
MW252.63 g/mol
LogP2.63
Rot. Bonds2

About 4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid

4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid (PubChem CID 134136793) has the molecular formula C11H6ClFN2O2 and a molecular weight of 252.63 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid
PubChem CID134136793
Molecular FormulaC11H6ClFN2O2
Molecular Weight252.63 g/mol
Exact Mass252.01
IUPAC Name4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nccc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C11H6ClFN2O2/c12-7-2-1-6(5-8(7)13)9-3-4-14-10(15-9)11(16)17/h1-5H,(H,16,17)
InChIKeyDTUNOBYXOUURCD-UHFFFAOYSA-N
XLogP2.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.63
LogP ≤ 52.63
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-fluorophenyl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid (CID 134136793) is 4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid is O=C(O)c1nccc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid?
The InChIKey is DTUNOBYXOUURCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O2/c12-7-2-1-6(5-8(7)13)9-3-4-14-10(15-9)11(16)17/h1-5H,(H,16,17).
What are the key properties of 4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid?
4-(4-chloro-3-fluorophenyl)pyrimidine-2-carboxylic acid has a molecular weight of 252.63 g/mol, XLogP of 2.63, 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-fluorophenyl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134136793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).