ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C9H16F3NO — CID 176944361

IUPACethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC.CN1CC2CC1C(C(F)(F)F)O2
InChIInChI=1S/C7H10F3NO.C2H6/c1-11-3-4-2-5(11)6(12-4)7(8,9)10;1-2/h4-6H,2-3H2,1H3;1-2H3
InChIKeySYXJEWMJYFVKCN-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.05
Rot. Bonds

About ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane

ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 176944361) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID176944361
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Nameethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC.CN1CC2CC1C(C(F)(F)F)O2
InChIInChI=1S/C7H10F3NO.C2H6/c1-11-3-4-2-5(11)6(12-4)7(8,9)10;1-2/h4-6H,2-3H2,1H3;1-2H3
InChIKeySYXJEWMJYFVKCN-UHFFFAOYSA-N
XLogP2.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 176944361) is ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CC.CN1CC2CC1C(C(F)(F)F)O2.
What is the InChIKey of ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is SYXJEWMJYFVKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO.C2H6/c1-11-3-4-2-5(11)6(12-4)7(8,9)10;1-2/h4-6H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 211.23 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-3-(trifluoromethyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 176944361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).