2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine

C12H22F3N3 — CID 79170609

IUPAC2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine
SMILESCN1C2CCC1CN(CCNCC(F)(F)F)CC2
InChIInChI=1S/C12H22F3N3/c1-17-10-2-3-11(17)8-18(6-4-10)7-5-16-9-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyKOLYHAIJPZWFRT-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.31
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine (PubChem CID 79170609) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine
PubChem CID79170609
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine
SMILESCN1C2CCC1CN(CCNCC(F)(F)F)CC2
InChIInChI=1S/C12H22F3N3/c1-17-10-2-3-11(17)8-18(6-4-10)7-5-16-9-12(13,14)15/h10-11,16H,2-9H2,1H3
InChIKeyKOLYHAIJPZWFRT-UHFFFAOYSA-N
XLogP1.31
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine (CID 79170609) is 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine is CN1C2CCC1CN(CCNCC(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine?
The InChIKey is KOLYHAIJPZWFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-17-10-2-3-11(17)8-18(6-4-10)7-5-16-9-12(13,14)15/h10-11,16H,2-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine has a molecular weight of 265.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethyl]ethanamine is sourced from PubChem (CID 79170609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).