5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile

C16H11F4N3O3 — CID 22719469

IUPAC5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H11F4N3O3/c1-3-4-26-12-6-11(10(17)5-9(12)8-21)23-14(24)7-13(16(18,19)20)22(2)15(23)25/h3,5-7H,1,4H2,2H3
InChIKeyMRWAAOYWEQKUMO-UHFFFAOYSA-N
MW369.27 g/mol
LogP2.13
Rot. Bonds4

About 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile

5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile (PubChem CID 22719469) has the molecular formula C16H11F4N3O3 and a molecular weight of 369.27 g/mol. Its IUPAC name is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile
PubChem CID22719469
Molecular FormulaC16H11F4N3O3
Molecular Weight369.27 g/mol
Exact Mass369.07
IUPAC Name5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C16H11F4N3O3/c1-3-4-26-12-6-11(10(17)5-9(12)8-21)23-14(24)7-13(16(18,19)20)22(2)15(23)25/h3,5-7H,1,4H2,2H3
InChIKeyMRWAAOYWEQKUMO-UHFFFAOYSA-N
XLogP2.13
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile?
The IUPAC name of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile (CID 22719469) is 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile.
What is the SMILES notation for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile?
The canonical SMILES for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile is C=CCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile?
The InChIKey is MRWAAOYWEQKUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O3/c1-3-4-26-12-6-11(10(17)5-9(12)8-21)23-14(24)7-13(16(18,19)20)22(2)15(23)25/h3,5-7H,1,4H2,2H3.
What are the key properties of 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile?
5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile has a molecular weight of 369.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-prop-2-enoxybenzonitrile is sourced from PubChem (CID 22719469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).