N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

C11H19F3N2O — CID 118442258

IUPACN-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESCC(C)NC1CC2COCC(C1)N2C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-7(2)15-8-3-9-5-17-6-10(4-8)16(9)11(12,13)14/h7-10,15H,3-6H2,1-2H3
InChIKeyFBJQXMKSRVLIGW-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.74
Rot. Bonds2

About N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (PubChem CID 118442258) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.

Molecular Properties

Compound NameN-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
PubChem CID118442258
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC NameN-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESCC(C)NC1CC2COCC(C1)N2C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-7(2)15-8-3-9-5-17-6-10(4-8)16(9)11(12,13)14/h7-10,15H,3-6H2,1-2H3
InChIKeyFBJQXMKSRVLIGW-UHFFFAOYSA-N
XLogP1.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.74
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-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The IUPAC name of N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (CID 118442258) is N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.
What is the SMILES notation for N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The canonical SMILES for N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is CC(C)NC1CC2COCC(C1)N2C(F)(F)F.
What is the InChIKey of N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The InChIKey is FBJQXMKSRVLIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-7(2)15-8-3-9-5-17-6-10(4-8)16(9)11(12,13)14/h7-10,15H,3-6H2,1-2H3.
What are the key properties of N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine has a molecular weight of 252.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-9-(trifluoromethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is sourced from PubChem (CID 118442258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).