1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid

C13H8F4N2O4 — CID 155595166

IUPAC1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncn(-c2ccc(F)cc2OCC(F)(F)F)c1=O
InChIInChI=1S/C13H8F4N2O4/c14-7-1-2-9(10(3-7)23-5-13(15,16)17)19-6-18-4-8(11(19)20)12(21)22/h1-4,6H,5H2,(H,21,22)
InChIKeyAIDLDSRMVSBHCB-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.01
Rot. Bonds4

About 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid

1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid (PubChem CID 155595166) has the molecular formula C13H8F4N2O4 and a molecular weight of 332.21 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid
PubChem CID155595166
Molecular FormulaC13H8F4N2O4
Molecular Weight332.21 g/mol
Exact Mass332.04
IUPAC Name1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncn(-c2ccc(F)cc2OCC(F)(F)F)c1=O
InChIInChI=1S/C13H8F4N2O4/c14-7-1-2-9(10(3-7)23-5-13(15,16)17)19-6-18-4-8(11(19)20)12(21)22/h1-4,6H,5H2,(H,21,22)
InChIKeyAIDLDSRMVSBHCB-UHFFFAOYSA-N
XLogP2.01
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid (CID 155595166) is 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid is O=C(O)c1cncn(-c2ccc(F)cc2OCC(F)(F)F)c1=O.
What is the InChIKey of 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid?
The InChIKey is AIDLDSRMVSBHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O4/c14-7-1-2-9(10(3-7)23-5-13(15,16)17)19-6-18-4-8(11(19)20)12(21)22/h1-4,6H,5H2,(H,21,22).
What are the key properties of 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid?
1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid has a molecular weight of 332.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 155595166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).