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

C9H11F3N2O2 — CID 115696917

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1ccncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-5-1-4-14-7-13-3-2-8(14)15/h2-3,7H,1,4-6H2
InChIKeyMMEDNRSDRQTAFR-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.21
Rot. Bonds5

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

3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 115696917) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID115696917
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESO=c1ccncn1CCCOCC(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-5-1-4-14-7-13-3-2-8(14)15/h2-3,7H,1,4-6H2
InChIKeyMMEDNRSDRQTAFR-UHFFFAOYSA-N
XLogP1.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.21
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

5-Iodo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66309702
5-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 66309772
3-(2,2,2-Trifluoroethoxymethyl)pyrimidin-4-one
CID 106706331
6-Chloro-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114582069
3-[2-(2,2,2-Trifluoroethoxy)ethyl]pyrimidin-4-one
CID 115679470
3-(3,3,3-Trifluoropropyl)pyrimidin-4-one
CID 115696887
3-(3-Fluoropropyl)pyrimidin-4-one
CID 115733453
3-(2,2-Difluoroethyl)pyrimidin-4-one
CID 116006714
3-(2,2,2-Trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 116622731
3-(4,4,4-Trifluorobutyl)pyrimidin-4-one
CID 116622742
3-[2-(Trifluoromethoxy)ethyl]pyrimidin-4-one
CID 116622819
3-[3-(2-Methoxyethoxy)propyl]pyrimidin-4-one
CID 103413342

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 115696917) is 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is O=c1ccncn1CCCOCC(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is MMEDNRSDRQTAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-5-1-4-14-7-13-3-2-8(14)15/h2-3,7H,1,4-6H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 236.19 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 115696917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).