5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione

C13H11BrF4N2O2 — CID 156801041

IUPAC5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(Br)c(=O)[nH]c(=O)n1CC1=C(F)CCC=C1C(F)(F)F
InChIInChI=1S/C13H11BrF4N2O2/c1-6-10(14)11(21)19-12(22)20(6)5-7-8(13(16,17)18)3-2-4-9(7)15/h3H,2,4-5H2,1H3,(H,19,21,22)
InChIKeyRQOTZYCPSYCTSK-UHFFFAOYSA-N
MW383.14 g/mol
LogP3.11
Rot. Bonds2

About 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione

5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 156801041) has the molecular formula C13H11BrF4N2O2 and a molecular weight of 383.14 g/mol. Its IUPAC name is 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
PubChem CID156801041
Molecular FormulaC13H11BrF4N2O2
Molecular Weight383.14 g/mol
Exact Mass381.99
IUPAC Name5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(Br)c(=O)[nH]c(=O)n1CC1=C(F)CCC=C1C(F)(F)F
InChIInChI=1S/C13H11BrF4N2O2/c1-6-10(14)11(21)19-12(22)20(6)5-7-8(13(16,17)18)3-2-4-9(7)15/h3H,2,4-5H2,1H3,(H,19,21,22)
InChIKeyRQOTZYCPSYCTSK-UHFFFAOYSA-N
XLogP3.11
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.14
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-1-[(2,6-difluorocyclohexa-2,4-dien-1-yl)methyl]-6-methylpyrimidine-2,4-dione
CID 66613014
5-Bromo-1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 145421567
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-[(E,2Z)-2-(1-fluoroethylidene)-3-(trifluoromethyl)hex-3-enyl]-6-methylpyrimidine-2,4-dione
CID 155729290
1-[[2-Fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 156801042
1-[[6-Fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione
CID 145421571

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione (CID 156801041) is 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione is Cc1c(Br)c(=O)[nH]c(=O)n1CC1=C(F)CCC=C1C(F)(F)F.
What is the InChIKey of 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is RQOTZYCPSYCTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF4N2O2/c1-6-10(14)11(21)19-12(22)20(6)5-7-8(13(16,17)18)3-2-4-9(7)15/h3H,2,4-5H2,1H3,(H,19,21,22).
What are the key properties of 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione?
5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 383.14 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 156801041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).