2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate

C7H6F3N3O2 — CID 39871402

IUPAC2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate
SMILESO=C(Nc1ncccn1)OCC(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)4-15-6(14)13-5-11-2-1-3-12-5/h1-3H,4H2,(H,11,12,13,14)
InChIKeyIIHAHGVRMNSDQM-UHFFFAOYSA-N
MW221.14 g/mol
LogP1.59
Rot. Bonds2

About 2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate

2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate (PubChem CID 39871402) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate
PubChem CID39871402
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate
SMILESO=C(Nc1ncccn1)OCC(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)4-15-6(14)13-5-11-2-1-3-12-5/h1-3H,4H2,(H,11,12,13,14)
InChIKeyIIHAHGVRMNSDQM-UHFFFAOYSA-N
XLogP1.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 51.59
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-pyrimidin-2-ylcarbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate (CID 39871402) is 2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate is O=C(Nc1ncccn1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate?
The InChIKey is IIHAHGVRMNSDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c8-7(9,10)4-15-6(14)13-5-11-2-1-3-12-5/h1-3H,4H2,(H,11,12,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate?
2,2,2-trifluoroethyl N-pyrimidin-2-ylcarbamate has a molecular weight of 221.14 g/mol, XLogP of 1.59, 2 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-pyrimidin-2-ylcarbamate is sourced from PubChem (CID 39871402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).