6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

C11H14ClF3N2O2 — CID 114584208

IUPAC6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C11H14ClF3N2O2/c1-2-9-16-8(12)6-10(18)17(9)4-3-5-19-7-11(13,14)15/h6H,2-5,7H2,1H3
InChIKeyJTKSFCKLDGPYME-UHFFFAOYSA-N
MW298.69 g/mol
LogP2.43
Rot. Bonds6

About 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one

6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 114584208) has the molecular formula C11H14ClF3N2O2 and a molecular weight of 298.69 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID114584208
Molecular FormulaC11H14ClF3N2O2
Molecular Weight298.69 g/mol
Exact Mass298.07
IUPAC Name6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C11H14ClF3N2O2/c1-2-9-16-8(12)6-10(18)17(9)4-3-5-19-7-11(13,14)15/h6H,2-5,7H2,1H3
InChIKeyJTKSFCKLDGPYME-UHFFFAOYSA-N
XLogP2.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705726
6-Chloro-2-ethyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705732
6-Chloro-2-cyclopropyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705733
6-Chloro-2-propan-2-yl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604603
6-Chloro-2-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 113604634
6-Chloro-2-propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 113867398
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114581643
6-Chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114581717
6-Chloro-3-(3-fluoropropyl)-2-methylpyrimidin-4-one
CID 114581954
6-Chloro-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114581981
6-Chloro-2-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114581999

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 114584208) is 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is CCc1nc(Cl)cc(=O)n1CCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is JTKSFCKLDGPYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O2/c1-2-9-16-8(12)6-10(18)17(9)4-3-5-19-7-11(13,14)15/h6H,2-5,7H2,1H3.
What are the key properties of 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 298.69 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 114584208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).