2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate

C11H14F3N3O5 — CID 167848989

IUPAC2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate
SMILESCOCCn1cc(CNC(=O)OCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C11H14F3N3O5/c1-21-3-2-17-5-7(8(18)16-9(17)19)4-15-10(20)22-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,20)(H,16,18,19)
InChIKeyLBUMHHQRIHGHIZ-UHFFFAOYSA-N
MW325.24 g/mol
LogP-0.03
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate

2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate (PubChem CID 167848989) has the molecular formula C11H14F3N3O5 and a molecular weight of 325.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate
PubChem CID167848989
Molecular FormulaC11H14F3N3O5
Molecular Weight325.24 g/mol
Exact Mass325.09
IUPAC Name2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate
SMILESCOCCn1cc(CNC(=O)OCC(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C11H14F3N3O5/c1-21-3-2-17-5-7(8(18)16-9(17)19)4-15-10(20)22-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,20)(H,16,18,19)
InChIKeyLBUMHHQRIHGHIZ-UHFFFAOYSA-N
XLogP-0.03
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate (CID 167848989) is 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate is COCCn1cc(CNC(=O)OCC(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate?
The InChIKey is LBUMHHQRIHGHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O5/c1-21-3-2-17-5-7(8(18)16-9(17)19)4-15-10(20)22-6-11(12,13)14/h5H,2-4,6H2,1H3,(H,15,20)(H,16,18,19).
What are the key properties of 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate?
2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate has a molecular weight of 325.24 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 167848989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).