2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate

C9H10F3N3O2 — CID 138009312

IUPAC2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate
SMILESO=C(NCCc1ncccn1)OCC(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-17-8(16)15-5-2-7-13-3-1-4-14-7/h1,3-4H,2,5-6H2,(H,15,16)
InChIKeyYTZJIPHQYORDLN-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.31
Rot. Bonds4

About 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate

2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate (PubChem CID 138009312) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate
PubChem CID138009312
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate
SMILESO=C(NCCc1ncccn1)OCC(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-17-8(16)15-5-2-7-13-3-1-4-14-7/h1,3-4H,2,5-6H2,(H,15,16)
InChIKeyYTZJIPHQYORDLN-UHFFFAOYSA-N
XLogP1.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate (CID 138009312) is 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate is O=C(NCCc1ncccn1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate?
The InChIKey is YTZJIPHQYORDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)6-17-8(16)15-5-2-7-13-3-1-4-14-7/h1,3-4H,2,5-6H2,(H,15,16).
What are the key properties of 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate?
2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate has a molecular weight of 249.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(2-pyrimidin-2-ylethyl)carbamate is sourced from PubChem (CID 138009312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).