3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H9ClF4N2O3 — CID 19975255

IUPAC3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H9ClF4N2O3/c1-3-4-25-11-6-10(9(17)5-8(11)16)22-13(23)7-12(15(18,19)20)21(2)14(22)24/h1,5-7H,4H2,2H3
InChIKeyGGKRCNMZBJQSTA-UHFFFAOYSA-N
MW376.69 g/mol
LogP2.36
Rot. Bonds3

About 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19975255) has the molecular formula C15H9ClF4N2O3 and a molecular weight of 376.69 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19975255
Molecular FormulaC15H9ClF4N2O3
Molecular Weight376.69 g/mol
Exact Mass376.02
IUPAC Name3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC#CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H9ClF4N2O3/c1-3-4-25-11-6-10(9(17)5-8(11)16)22-13(23)7-12(15(18,19)20)21(2)14(22)24/h1,5-7H,4H2,2H3
InChIKeyGGKRCNMZBJQSTA-UHFFFAOYSA-N
XLogP2.36
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.69
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18506656
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
3-(5-chloro-3-fluoro-6-oxo-1-prop-2-ynoxy-2-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 22610945
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-prop-2-ynylbenzenecarbothioamide
CID 139895943
[5-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]tetrazol-2-yl] acetate
CID 87956339
3-(2-but-2-ynoxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57052429
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906750
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
prop-2-enyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906749
2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178572

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19975255) is 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C#CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is GGKRCNMZBJQSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O3/c1-3-4-25-11-6-10(9(17)5-8(11)16)22-13(23)7-12(15(18,19)20)21(2)14(22)24/h1,5-7H,4H2,2H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 376.69 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19975255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).