1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione

C14H16F4N2O2 — CID 155729290

IUPAC1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione
SMILESCC/C=C(C(\Cn1c(C)cc(=O)[nH]c1=O)=C(/C)F)/C(F)(F)F
InChIInChI=1S/C14H16F4N2O2/c1-4-5-11(14(16,17)18)10(9(3)15)7-20-8(2)6-12(21)19-13(20)22/h5-6H,4,7H2,1-3H3,(H,19,21,22)/b10-9+,11-5+
InChIKeyGOYHYXRTOBBUHW-PNGXCIJNSA-N
MW320.29 g/mol
LogP2.99
Rot. Bonds4

About 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione

1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione (PubChem CID 155729290) has the molecular formula C14H16F4N2O2 and a molecular weight of 320.29 g/mol. Its IUPAC name is 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione
PubChem CID155729290
Molecular FormulaC14H16F4N2O2
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Name1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione
SMILESCC/C=C(C(\Cn1c(C)cc(=O)[nH]c1=O)=C(/C)F)/C(F)(F)F
InChIInChI=1S/C14H16F4N2O2/c1-4-5-11(14(16,17)18)10(9(3)15)7-20-8(2)6-12(21)19-13(20)22/h5-6H,4,7H2,1-3H3,(H,19,21,22)/b10-9+,11-5+
InChIKeyGOYHYXRTOBBUHW-PNGXCIJNSA-N
XLogP2.99
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-butyl-2-methyl-6-(trifluoromethyl)pyridin-4(1H)-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3348842
6-(3-amino-3-fluoropropyl)-3-propyl-1H-pyrimidine-2,4-dione
CID 67562026
7-Fluoro-5-methylpyrido[1,2-c]pyrimidine-1,3-dione
CID 69938845
2-[2,4-dioxo-3-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-yl]acetamide
CID 71019132
2-[2,4-dioxo-3-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-yl]acetamide
CID 71019140
6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 123139728
3-[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienyl]-1-methyl-6-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]pyrimidine-2,4-dione
CID 130182837
Ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione
CID 145421570
1-[[6-Fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 145421573
1-[6-Methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrimidine-2,4-dione
CID 148332252
(Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide
CID 155699504
5-Bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 156801041

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione (CID 155729290) is 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione is CC/C=C(C(\Cn1c(C)cc(=O)[nH]c1=O)=C(/C)F)/C(F)(F)F.
What is the InChIKey of 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is GOYHYXRTOBBUHW-PNGXCIJNSA-N. The full InChI is InChI=1S/C14H16F4N2O2/c1-4-5-11(14(16,17)18)10(9(3)15)7-20-8(2)6-12(21)19-13(20)22/h5-6H,4,7H2,1-3H3,(H,19,21,22)/b10-9+,11-5+.
What are the key properties of 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione?
1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 320.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 155729290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).