3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine

C16H29F3N2 — CID 115516887

IUPAC3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCC(C)N1CC2CCCC(C1)C2NCCCCC(F)(F)F
InChIInChI=1S/C16H29F3N2/c1-12(2)21-10-13-6-5-7-14(11-21)15(13)20-9-4-3-8-16(17,18)19/h12-15,20H,3-11H2,1-2H3
InChIKeyGGPUIGZIXXPWGU-UHFFFAOYSA-N
MW306.42 g/mol
LogP3.82
Rot. Bonds6

About 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine

3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 115516887) has the molecular formula C16H29F3N2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound Name3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine
PubChem CID115516887
Molecular FormulaC16H29F3N2
Molecular Weight306.42 g/mol
Exact Mass306.23
IUPAC Name3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCC(C)N1CC2CCCC(C1)C2NCCCCC(F)(F)F
InChIInChI=1S/C16H29F3N2/c1-12(2)21-10-13-6-5-7-14(11-21)15(13)20-9-4-3-8-16(17,18)19/h12-15,20H,3-11H2,1-2H3
InChIKeyGGPUIGZIXXPWGU-UHFFFAOYSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.82
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 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine (CID 115516887) is 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine is CC(C)N1CC2CCCC(C1)C2NCCCCC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is GGPUIGZIXXPWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2/c1-12(2)21-10-13-6-5-7-14(11-21)15(13)20-9-4-3-8-16(17,18)19/h12-15,20H,3-11H2,1-2H3.
What are the key properties of 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine?
3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 306.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-(5,5,5-trifluoropentyl)-3-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 115516887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).