4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid

C9H7F5N2O2 — CID 22831545

IUPAC4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C(F)(F)C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C9H7F5N2O2/c1-2-5-4(6(17)18)3-15-7(16-5)8(10,11)9(12,13)14/h3H,2H2,1H3,(H,17,18)
InChIKeyIBSPQPCUVXNUHY-UHFFFAOYSA-N
MW270.16 g/mol
LogP2.39
Rot. Bonds3

About 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid

4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid (PubChem CID 22831545) has the molecular formula C9H7F5N2O2 and a molecular weight of 270.16 g/mol. Its IUPAC name is 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid
PubChem CID22831545
Molecular FormulaC9H7F5N2O2
Molecular Weight270.16 g/mol
Exact Mass270.04
IUPAC Name4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid
SMILESCCc1nc(C(F)(F)C(F)(F)F)ncc1C(=O)O
InChIInChI=1S/C9H7F5N2O2/c1-2-5-4(6(17)18)3-15-7(16-5)8(10,11)9(12,13)14/h3H,2H2,1H3,(H,17,18)
InChIKeyIBSPQPCUVXNUHY-UHFFFAOYSA-N
XLogP2.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid (CID 22831545) is 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid is CCc1nc(C(F)(F)C(F)(F)F)ncc1C(=O)O.
What is the InChIKey of 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid?
The InChIKey is IBSPQPCUVXNUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5N2O2/c1-2-5-4(6(17)18)3-15-7(16-5)8(10,11)9(12,13)14/h3H,2H2,1H3,(H,17,18).
What are the key properties of 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid?
4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid has a molecular weight of 270.16 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1,1,2,2,2-pentafluoroethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22831545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).