(1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane

C6H8F3NO — CID 50989352

IUPAC(1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)[C@H]1[C@@H]2NCCO[C@@H]21
InChIInChI=1S/C6H8F3NO/c7-6(8,9)3-4-5(3)11-2-1-10-4/h3-5,10H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyXZVIYSKMCODTKK-VAYJURFESA-N
MW167.13 g/mol
LogP0.54
Rot. Bonds

About (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane

(1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane (PubChem CID 50989352) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane
PubChem CID50989352
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name(1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane
SMILESFC(F)(F)[C@H]1[C@@H]2NCCO[C@@H]21
InChIInChI=1S/C6H8F3NO/c7-6(8,9)3-4-5(3)11-2-1-10-4/h3-5,10H,1-2H2/t3-,4-,5+/m0/s1
InChIKeyXZVIYSKMCODTKK-VAYJURFESA-N
XLogP0.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane (CID 50989352) is (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane is FC(F)(F)[C@H]1[C@@H]2NCCO[C@@H]21.
What is the InChIKey of (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
The InChIKey is XZVIYSKMCODTKK-VAYJURFESA-N. The full InChI is InChI=1S/C6H8F3NO/c7-6(8,9)3-4-5(3)11-2-1-10-4/h3-5,10H,1-2H2/t3-,4-,5+/m0/s1.
What are the key properties of (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane?
(1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane has a molecular weight of 167.13 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 50989352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).