9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine

C13H23F3N2 — CID 113328116

IUPAC9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1CC2CCCC(C1)N2CCCCC(F)(F)F
InChIInChI=1S/C13H23F3N2/c14-13(15,16)6-1-2-7-18-11-4-3-5-12(18)9-10(17)8-11/h10-12H,1-9,17H2
InChIKeyMZHLBWHUPYBFRA-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.06
Rot. Bonds4

About 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine

9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 113328116) has the molecular formula C13H23F3N2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID113328116
Molecular FormulaC13H23F3N2
Molecular Weight264.33 g/mol
Exact Mass264.18
IUPAC Name9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1CC2CCCC(C1)N2CCCCC(F)(F)F
InChIInChI=1S/C13H23F3N2/c14-13(15,16)6-1-2-7-18-11-4-3-5-12(18)9-10(17)8-11/h10-12H,1-9,17H2
InChIKeyMZHLBWHUPYBFRA-UHFFFAOYSA-N
XLogP3.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine (CID 113328116) is 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine is NC1CC2CCCC(C1)N2CCCCC(F)(F)F.
What is the InChIKey of 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is MZHLBWHUPYBFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2/c14-13(15,16)6-1-2-7-18-11-4-3-5-12(18)9-10(17)8-11/h10-12H,1-9,17H2.
What are the key properties of 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine?
9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 264.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5,5,5-trifluoropentyl)-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 113328116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).