1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone

C16H19F3N2O — CID 141369346

IUPAC1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CCC1CN(Cc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)15(22)21-10-13-6-7-14(21)11-20(9-13)8-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyHXHMVMRTFAKQPY-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.67
Rot. Bonds2

About 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone

1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone (PubChem CID 141369346) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
PubChem CID141369346
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CCC1CN(Cc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)15(22)21-10-13-6-7-14(21)11-20(9-13)8-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2
InChIKeyHXHMVMRTFAKQPY-UHFFFAOYSA-N
XLogP2.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
CID 86047951
[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
CID 155563163
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-butoxyethanone
CID 72911900
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 70759840
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 72894073
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 86285255
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346
2-amino-2-methyl-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133125072
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 72840034
3-[2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 133127414
(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133125685

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone (CID 141369346) is 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone is O=C(N1CC2CCC1CN(Cc1ccccc1)C2)C(F)(F)F.
What is the InChIKey of 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone?
The InChIKey is HXHMVMRTFAKQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c17-16(18,19)15(22)21-10-13-6-7-14(21)11-20(9-13)8-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2.
What are the key properties of 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone?
1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone has a molecular weight of 312.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 141369346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).