2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate

C8H12F3NO3 — CID 63598108

IUPAC2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate
SMILESO=C(NC1CCCOC1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)5-15-7(13)12-6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13)
InChIKeyIBGGGYPNLWIWHU-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.45
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate

2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate (PubChem CID 63598108) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate
PubChem CID63598108
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate
SMILESO=C(NC1CCCOC1)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)5-15-7(13)12-6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13)
InChIKeyIBGGGYPNLWIWHU-UHFFFAOYSA-N
XLogP1.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate (CID 63598108) is 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate is O=C(NC1CCCOC1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate?
The InChIKey is IBGGGYPNLWIWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)5-15-7(13)12-6-2-1-3-14-4-6/h6H,1-5H2,(H,12,13).
What are the key properties of 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate?
2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate has a molecular weight of 227.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(oxan-3-yl)carbamate is sourced from PubChem (CID 63598108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).