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

C8H8ClF3N2O2 — CID 114582422

IUPAC6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCOCC(F)(F)F
InChIInChI=1S/C8H8ClF3N2O2/c9-6-3-7(15)14(5-13-6)1-2-16-4-8(10,11)12/h3,5H,1-2,4H2
InChIKeyPHSXRWWDIYMKPY-UHFFFAOYSA-N
MW256.61 g/mol
LogP1.48
Rot. Bonds4

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

6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 114582422) has the molecular formula C8H8ClF3N2O2 and a molecular weight of 256.61 g/mol. Its IUPAC name is 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID114582422
Molecular FormulaC8H8ClF3N2O2
Molecular Weight256.61 g/mol
Exact Mass256.02
IUPAC Name6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCOCC(F)(F)F
InChIInChI=1S/C8H8ClF3N2O2/c9-6-3-7(15)14(5-13-6)1-2-16-4-8(10,11)12/h3,5H,1-2,4H2
InChIKeyPHSXRWWDIYMKPY-UHFFFAOYSA-N
XLogP1.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 51.48
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

3-(2-Methoxyethyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 21510787
2-Methoxy-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 79375940
6-Chloro-2-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 113604634
6-Chloro-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114581643
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
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582069
6-Chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114582437
5-Amino-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582847
5,6-Dichloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114583273
5,6-Dichloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114583292
5-Bromo-6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114583703

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 114582422) is 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is O=c1cc(Cl)ncn1CCOCC(F)(F)F.
What is the InChIKey of 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is PHSXRWWDIYMKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2/c9-6-3-7(15)14(5-13-6)1-2-16-4-8(10,11)12/h3,5H,1-2,4H2.
What are the key properties of 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 256.61 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114582422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).