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

C9H10ClF3N2O2 — CID 114582069

IUPAC6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H10ClF3N2O2/c10-7-4-8(16)15(6-14-7)2-1-3-17-5-9(11,12)13/h4,6H,1-3,5H2
InChIKeyKRVQJAUPCVQWMK-UHFFFAOYSA-N
MW270.64 g/mol
LogP1.87
Rot. Bonds5

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

6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 114582069) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID114582069
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H10ClF3N2O2/c10-7-4-8(16)15(6-14-7)2-1-3-17-5-9(11,12)13/h4,6H,1-3,5H2
InChIKeyKRVQJAUPCVQWMK-UHFFFAOYSA-N
XLogP1.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 51.87
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-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705727
5,6-Dichloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 113604310
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-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582043
6-Chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114582055
6-Chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582148
6-Chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114582209
6-Chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582396
6-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582422
6-Chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114582437
5-Amino-6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582508

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 114582069) is 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is O=c1cc(Cl)ncn1CCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is KRVQJAUPCVQWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O2/c10-7-4-8(16)15(6-14-7)2-1-3-17-5-9(11,12)13/h4,6H,1-3,5H2.
What are the key properties of 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 270.64 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 114582069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).