7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane

C13H24FNO2 — CID 134345573

IUPAC7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCCC(C)OC1CC2COCC(C1)N2CCF
InChIInChI=1S/C13H24FNO2/c1-3-10(2)17-13-6-11-8-16-9-12(7-13)15(11)5-4-14/h10-13H,3-9H2,1-2H3
InChIKeyVVHGTDUPOKDYQV-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.00
Rot. Bonds5

About 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane

7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane (PubChem CID 134345573) has the molecular formula C13H24FNO2 and a molecular weight of 245.34 g/mol. Its IUPAC name is 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
PubChem CID134345573
Molecular FormulaC13H24FNO2
Molecular Weight245.34 g/mol
Exact Mass245.18
IUPAC Name7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCCC(C)OC1CC2COCC(C1)N2CCF
InChIInChI=1S/C13H24FNO2/c1-3-10(2)17-13-6-11-8-16-9-12(7-13)15(11)5-4-14/h10-13H,3-9H2,1-2H3
InChIKeyVVHGTDUPOKDYQV-UHFFFAOYSA-N
XLogP2.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane (CID 134345573) is 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane is CCC(C)OC1CC2COCC(C1)N2CCF.
What is the InChIKey of 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The InChIKey is VVHGTDUPOKDYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO2/c1-3-10(2)17-13-6-11-8-16-9-12(7-13)15(11)5-4-14/h10-13H,3-9H2,1-2H3.
What are the key properties of 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane has a molecular weight of 245.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yloxy-9-(2-fluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 134345573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).