2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde

C14H9ClF4N2O3 — CID 18740535

IUPAC2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(CC=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H9ClF4N2O3/c1-20-11(14(17,18)19)6-12(23)21(13(20)24)10-4-7(2-3-22)8(15)5-9(10)16/h3-6H,2H2,1H3
InChIKeySQCRNZXYMLOCNZ-UHFFFAOYSA-N
MW364.68 g/mol
LogP2.09
Rot. Bonds3

About 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde (PubChem CID 18740535) has the molecular formula C14H9ClF4N2O3 and a molecular weight of 364.68 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde
PubChem CID18740535
Molecular FormulaC14H9ClF4N2O3
Molecular Weight364.68 g/mol
Exact Mass364.02
IUPAC Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(CC=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H9ClF4N2O3/c1-20-11(14(17,18)19)6-12(23)21(13(20)24)10-4-7(2-3-22)8(15)5-9(10)16/h3-6H,2H2,1H3
InChIKeySQCRNZXYMLOCNZ-UHFFFAOYSA-N
XLogP2.09
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.68
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde?
The IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde (CID 18740535) is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(CC=O)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde?
The InChIKey is SQCRNZXYMLOCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4N2O3/c1-20-11(14(17,18)19)6-12(23)21(13(20)24)10-4-7(2-3-22)8(15)5-9(10)16/h3-6H,2H2,1H3.
What are the key properties of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde?
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde has a molecular weight of 364.68 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde is sourced from PubChem (CID 18740535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).