2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride

C11H19ClF3N3O — CID 119927637

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC2CCC(C1)N2)NCC(F)(F)F
InChIInChI=1S/C11H18F3N3O.ClH/c12-11(13,14)7-15-10(18)6-17-4-3-8-1-2-9(5-17)16-8;/h8-9,16H,1-7H2,(H,15,18);1H
InChIKeySIDKXNXCCCNJHQ-UHFFFAOYSA-N
MW301.74 g/mol
LogP0.91
Rot. Bonds3

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride

2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride (PubChem CID 119927637) has the molecular formula C11H19ClF3N3O and a molecular weight of 301.74 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
PubChem CID119927637
Molecular FormulaC11H19ClF3N3O
Molecular Weight301.74 g/mol
Exact Mass301.12
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC2CCC(C1)N2)NCC(F)(F)F
InChIInChI=1S/C11H18F3N3O.ClH/c12-11(13,14)7-15-10(18)6-17-4-3-8-1-2-9(5-17)16-8;/h8-9,16H,1-7H2,(H,15,18);1H
InChIKeySIDKXNXCCCNJHQ-UHFFFAOYSA-N
XLogP0.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride (CID 119927637) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride is Cl.O=C(CN1CCC2CCC(C1)N2)NCC(F)(F)F.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride?
The InChIKey is SIDKXNXCCCNJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O.ClH/c12-11(13,14)7-15-10(18)6-17-4-3-8-1-2-9(5-17)16-8;/h8-9,16H,1-7H2,(H,15,18);1H.
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride?
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride has a molecular weight of 301.74 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride is sourced from PubChem (CID 119927637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).