(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride

C15H8BrCl2F3N2O3 — CID 59957612

IUPAC(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(/C=C(\Br)C(=O)Cl)c2)c1=O
InChIInChI=1S/C15H8BrCl2F3N2O3/c1-22-11(15(19,20)21)6-12(24)23(14(22)26)8-2-3-10(17)7(4-8)5-9(16)13(18)25/h2-6H,1H3/b9-5-
InChIKeyGGOQSFHKEBIWDE-UITAMQMPSA-N
MW472.04 g/mol
LogP3.71
Rot. Bonds3

About (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride

(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride (PubChem CID 59957612) has the molecular formula C15H8BrCl2F3N2O3 and a molecular weight of 472.04 g/mol. Its IUPAC name is (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride
PubChem CID59957612
Molecular FormulaC15H8BrCl2F3N2O3
Molecular Weight472.04 g/mol
Exact Mass469.90
IUPAC Name(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(/C=C(\Br)C(=O)Cl)c2)c1=O
InChIInChI=1S/C15H8BrCl2F3N2O3/c1-22-11(15(19,20)21)6-12(24)23(14(22)26)8-2-3-10(17)7(4-8)5-9(16)13(18)25/h2-6H,1H3/b9-5-
InChIKeyGGOQSFHKEBIWDE-UITAMQMPSA-N
XLogP3.71
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.04
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54248393
3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20657608
3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
3-[4-chloro-3-(propan-2-yloxyiminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86748054
3-(3-but-2-en-2-yloxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57297712
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
3-methylbut-2-en-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 151717131
[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
CID 70222006
N-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-2-sulfonamide
CID 19604913
2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
CID 173283213
[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate
CID 87261348

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride?
The IUPAC name of (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride (CID 59957612) is (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride?
The canonical SMILES for (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(/C=C(\Br)C(=O)Cl)c2)c1=O.
What is the InChIKey of (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride?
The InChIKey is GGOQSFHKEBIWDE-UITAMQMPSA-N. The full InChI is InChI=1S/C15H8BrCl2F3N2O3/c1-22-11(15(19,20)21)6-12(24)23(14(22)26)8-2-3-10(17)7(4-8)5-9(16)13(18)25/h2-6H,1H3/b9-5-.
What are the key properties of (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride?
(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride has a molecular weight of 472.04 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 59957612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).