1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone

C15H17F3N2O — CID 86047951

IUPAC1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CC1CN(Cc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)14(21)20-9-12-6-13(20)10-19(8-12)7-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyQHTUUCXTAPXJAT-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.28
Rot. Bonds2

About 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone

1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone (PubChem CID 86047951) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
PubChem CID86047951
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2CC1CN(Cc1ccccc1)C2)C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)14(21)20-9-12-6-13(20)10-19(8-12)7-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyQHTUUCXTAPXJAT-UHFFFAOYSA-N
XLogP2.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2,2,2-trifluoroethanone
CID 141369346
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946
(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 14403378
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
[2-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]urea
CID 155563163
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
tert-butyl (1R,2S,5S)-7-benzyl-2-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 11581219
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
CID 158728970
CID 158728970
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
1-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110344229
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone (CID 86047951) is 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone is O=C(N1CC2CC1CN(Cc1ccccc1)C2)C(F)(F)F.
What is the InChIKey of 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone?
The InChIKey is QHTUUCXTAPXJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)14(21)20-9-12-6-13(20)10-19(8-12)7-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of 1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone?
1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone has a molecular weight of 298.31 g/mol, XLogP of 2.28, 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[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 86047951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).