1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione

C9H11F3N2O3 — CID 55238434

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCOCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)6-17-5-1-3-14-4-2-7(15)13-8(14)16/h2,4H,1,3,5-6H2,(H,13,15,16)
InChIKeyCOJBFVKYFBGXLF-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.51
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione

1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (PubChem CID 55238434) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
PubChem CID55238434
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCOCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C9H11F3N2O3/c10-9(11,12)6-17-5-1-3-14-4-2-7(15)13-8(14)16/h2,4H,1,3,5-6H2,(H,13,15,16)
InChIKeyCOJBFVKYFBGXLF-UHFFFAOYSA-N
XLogP0.51
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione (CID 55238434) is 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is O=c1ccn(CCCOCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
The InChIKey is COJBFVKYFBGXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c10-9(11,12)6-17-5-1-3-14-4-2-7(15)13-8(14)16/h2,4H,1,3,5-6H2,(H,13,15,16).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione?
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione has a molecular weight of 252.19 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55238434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).