2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate

C9H10F3N3O3 — CID 126832929

IUPAC2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate
SMILESO=C(NCCn1cnccc1=O)OCC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-8(17)14-3-4-15-6-13-2-1-7(15)16/h1-2,6H,3-5H2,(H,14,17)
InChIKeyJEOCUBLEWUVDIA-UHFFFAOYSA-N
MW265.19 g/mol
LogP0.53
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate

2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate (PubChem CID 126832929) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate
PubChem CID126832929
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Name2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate
SMILESO=C(NCCn1cnccc1=O)OCC(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-8(17)14-3-4-15-6-13-2-1-7(15)16/h1-2,6H,3-5H2,(H,14,17)
InChIKeyJEOCUBLEWUVDIA-UHFFFAOYSA-N
XLogP0.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate (CID 126832929) is 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate is O=C(NCCn1cnccc1=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate?
The InChIKey is JEOCUBLEWUVDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c10-9(11,12)5-18-8(17)14-3-4-15-6-13-2-1-7(15)16/h1-2,6H,3-5H2,(H,14,17).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate has a molecular weight of 265.19 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-(6-oxopyrimidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 126832929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).