7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane

C10H16F3NO — CID 90446334

IUPAC7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCC1CC2COCC(C1)N2CC(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-7-2-8-4-15-5-9(3-7)14(8)6-10(11,12)13/h7-9H,2-6H2,1H3
InChIKeyPAOBNJWXFRDWPZ-UHFFFAOYSA-N
MW223.24 g/mol
LogP2.05
Rot. Bonds1

About 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane

7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane (PubChem CID 90446334) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
PubChem CID90446334
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCC1CC2COCC(C1)N2CC(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-7-2-8-4-15-5-9(3-7)14(8)6-10(11,12)13/h7-9H,2-6H2,1H3
InChIKeyPAOBNJWXFRDWPZ-UHFFFAOYSA-N
XLogP2.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane (CID 90446334) is 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane is CC1CC2COCC(C1)N2CC(F)(F)F.
What is the InChIKey of 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The InChIKey is PAOBNJWXFRDWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-7-2-8-4-15-5-9(3-7)14(8)6-10(11,12)13/h7-9H,2-6H2,1H3.
What are the key properties of 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane has a molecular weight of 223.24 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 90446334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).