2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate

C9H12F3NO3 — CID 80602357

IUPAC2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate
SMILESO=C(NC1CC2CCC1O2)OCC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)4-15-8(14)13-6-3-5-1-2-7(6)16-5/h5-7H,1-4H2,(H,13,14)
InChIKeyOMAYTBMLXTWQHS-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.59
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate

2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate (PubChem CID 80602357) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate
PubChem CID80602357
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate
SMILESO=C(NC1CC2CCC1O2)OCC(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)4-15-8(14)13-6-3-5-1-2-7(6)16-5/h5-7H,1-4H2,(H,13,14)
InChIKeyOMAYTBMLXTWQHS-UHFFFAOYSA-N
XLogP1.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate (CID 80602357) is 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate is O=C(NC1CC2CCC1O2)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate?
The InChIKey is OMAYTBMLXTWQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)4-15-8(14)13-6-3-5-1-2-7(6)16-5/h5-7H,1-4H2,(H,13,14).
What are the key properties of 2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate?
2,2,2-trifluoroethyl N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate has a molecular weight of 239.19 g/mol, XLogP of 1.59, 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-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate is sourced from PubChem (CID 80602357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).