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

C14H24F3NO — CID 130457780

IUPAC7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCCCC(C)C1CC2COCC(C1)N2CC(F)(F)F
InChIInChI=1S/C14H24F3NO/c1-3-4-10(2)11-5-12-7-19-8-13(6-11)18(12)9-14(15,16)17/h10-13H,3-9H2,1-2H3
InChIKeyVPZHSKBBRQTRDQ-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.46
Rot. Bonds4

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

7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane (PubChem CID 130457780) has the molecular formula C14H24F3NO and a molecular weight of 279.35 g/mol. Its IUPAC name is 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
PubChem CID130457780
Molecular FormulaC14H24F3NO
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCCCC(C)C1CC2COCC(C1)N2CC(F)(F)F
InChIInChI=1S/C14H24F3NO/c1-3-4-10(2)11-5-12-7-19-8-13(6-11)18(12)9-14(15,16)17/h10-13H,3-9H2,1-2H3
InChIKeyVPZHSKBBRQTRDQ-UHFFFAOYSA-N
XLogP3.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane (CID 130457780) is 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane is CCCC(C)C1CC2COCC(C1)N2CC(F)(F)F.
What is the InChIKey of 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
The InChIKey is VPZHSKBBRQTRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO/c1-3-4-10(2)11-5-12-7-19-8-13(6-11)18(12)9-14(15,16)17/h10-13H,3-9H2,1-2H3.
What are the key properties of 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane?
7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane has a molecular weight of 279.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentan-2-yl-9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 130457780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).