N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

C13H23F3N2O — CID 134345477

IUPACN-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESCCC(CC)NC1CC2COCC(C1)N2C(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-3-9(4-2)17-10-5-11-7-19-8-12(6-10)18(11)13(14,15)16/h9-12,17H,3-8H2,1-2H3
InChIKeyCXSINEDJYWYPPK-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.52
Rot. Bonds4

About N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (PubChem CID 134345477) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.

Molecular Properties

Compound NameN-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
PubChem CID134345477
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC NameN-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESCCC(CC)NC1CC2COCC(C1)N2C(F)(F)F
InChIInChI=1S/C13H23F3N2O/c1-3-9(4-2)17-10-5-11-7-19-8-12(6-10)18(11)13(14,15)16/h9-12,17H,3-8H2,1-2H3
InChIKeyCXSINEDJYWYPPK-UHFFFAOYSA-N
XLogP2.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The IUPAC name of N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (CID 134345477) is N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.
What is the SMILES notation for N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The canonical SMILES for N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is CCC(CC)NC1CC2COCC(C1)N2C(F)(F)F.
What is the InChIKey of N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The InChIKey is CXSINEDJYWYPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-3-9(4-2)17-10-5-11-7-19-8-12(6-10)18(11)13(14,15)16/h9-12,17H,3-8H2,1-2H3.
What are the key properties of N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine has a molecular weight of 280.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is sourced from PubChem (CID 134345477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).