ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione

C16H20F4N2O2 — CID 145421570

IUPACethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione
SMILESCC.Cc1c(C)n(CC2=C(C(F)(F)F)CCC=C2F)c(=O)[nH]c1=O
InChIInChI=1S/C14H14F4N2O2.C2H6/c1-7-8(2)20(13(22)19-12(7)21)6-9-10(14(16,17)18)4-3-5-11(9)15;1-2/h5H,3-4,6H2,1-2H3,(H,19,21,22);1-2H3
InChIKeySKGNQYVXLPNJAD-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.69
Rot. Bonds2

About ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione

ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione (PubChem CID 145421570) has the molecular formula C16H20F4N2O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione
PubChem CID145421570
Molecular FormulaC16H20F4N2O2
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Nameethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione
SMILESCC.Cc1c(C)n(CC2=C(C(F)(F)F)CCC=C2F)c(=O)[nH]c1=O
InChIInChI=1S/C14H14F4N2O2.C2H6/c1-7-8(2)20(13(22)19-12(7)21)6-9-10(14(16,17)18)4-3-5-11(9)15;1-2/h5H,3-4,6H2,1-2H3,(H,19,21,22);1-2H3
InChIKeySKGNQYVXLPNJAD-UHFFFAOYSA-N
XLogP3.69
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione (CID 145421570) is ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione is CC.Cc1c(C)n(CC2=C(C(F)(F)F)CCC=C2F)c(=O)[nH]c1=O.
What is the InChIKey of ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione?
The InChIKey is SKGNQYVXLPNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2O2.C2H6/c1-7-8(2)20(13(22)19-12(7)21)6-9-10(14(16,17)18)4-3-5-11(9)15;1-2/h5H,3-4,6H2,1-2H3,(H,19,21,22);1-2H3.
What are the key properties of ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione?
ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione has a molecular weight of 348.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 145421570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).