2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid

C13H6ClF5N2O4 — CID 23042380

IUPAC2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
SMILESCOc1nc(C(F)(F)F)c(F)c(=O)n1-c1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C13H6ClF5N2O4/c1-25-12-20-9(13(17,18)19)8(16)10(22)21(12)7-2-4(11(23)24)5(14)3-6(7)15/h2-3H,1H3,(H,23,24)
InChIKeyJVFZVPAIVSRQEU-UHFFFAOYSA-N
MW384.64 g/mol
LogP2.89
Rot. Bonds3

About 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid

2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid (PubChem CID 23042380) has the molecular formula C13H6ClF5N2O4 and a molecular weight of 384.64 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
PubChem CID23042380
Molecular FormulaC13H6ClF5N2O4
Molecular Weight384.64 g/mol
Exact Mass383.99
IUPAC Name2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
SMILESCOc1nc(C(F)(F)F)c(F)c(=O)n1-c1cc(C(=O)O)c(Cl)cc1F
InChIInChI=1S/C13H6ClF5N2O4/c1-25-12-20-9(13(17,18)19)8(16)10(22)21(12)7-2-4(11(23)24)5(14)3-6(7)15/h2-3H,1H3,(H,23,24)
InChIKeyJVFZVPAIVSRQEU-UHFFFAOYSA-N
XLogP2.89
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid (CID 23042380) is 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid is COc1nc(C(F)(F)F)c(F)c(=O)n1-c1cc(C(=O)O)c(Cl)cc1F.
What is the InChIKey of 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?
The InChIKey is JVFZVPAIVSRQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF5N2O4/c1-25-12-20-9(13(17,18)19)8(16)10(22)21(12)7-2-4(11(23)24)5(14)3-6(7)15/h2-3H,1H3,(H,23,24).
What are the key properties of 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid?
2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid has a molecular weight of 384.64 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid is sourced from PubChem (CID 23042380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).