1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride

C10H16ClF3N2O — CID 119637247

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
SMILESCl.O=C(CC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C10H15F3N2O.ClH/c11-10(12,13)5-9(16)15-4-3-7-1-2-8(6-15)14-7;/h7-8,14H,1-6H2;1H
InChIKeyWKQIPIGSZJOYJZ-UHFFFAOYSA-N
MW272.70 g/mol
LogP1.71
Rot. Bonds1

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride (PubChem CID 119637247) has the molecular formula C10H16ClF3N2O and a molecular weight of 272.70 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
PubChem CID119637247
Molecular FormulaC10H16ClF3N2O
Molecular Weight272.70 g/mol
Exact Mass272.09
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
SMILESCl.O=C(CC(F)(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C10H15F3N2O.ClH/c11-10(12,13)5-9(16)15-4-3-7-1-2-8(6-15)14-7;/h7-8,14H,1-6H2;1H
InChIKeyWKQIPIGSZJOYJZ-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride with MolForge

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone
CID 81482887
1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 63397799
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pent-4-en-1-one;dihydrochloride
CID 119637948
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
CID 154884938
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
1-(4-amino-3-methylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one;hydrochloride
CID 119592411
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-fluorophenyl)ethanone;hydrochloride
CID 84588705
3,3,3-trifluoro-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43422447
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
CID 115313983
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)octan-1-one
CID 81483444
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 16776828

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride (CID 119637247) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride is Cl.O=C(CC(F)(F)F)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride?
The InChIKey is WKQIPIGSZJOYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O.ClH/c11-10(12,13)5-9(16)15-4-3-7-1-2-8(6-15)14-7;/h7-8,14H,1-6H2;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride has a molecular weight of 272.70 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,3,3-trifluoropropan-1-one;hydrochloride is sourced from PubChem (CID 119637247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).