1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone

C14H15F3N2O2 — CID 79960181

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)21-11-3-1-2-10(8-11)13(20)12-9-18-4-6-19(12)7-5-18/h1-3,8,12H,4-7,9H2
InChIKeyGYBVIFZMJDQWJY-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.77
Rot. Bonds3

About 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone

1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 79960181) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID79960181
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)21-11-3-1-2-10(8-11)13(20)12-9-18-4-6-19(12)7-5-18/h1-3,8,12H,4-7,9H2
InChIKeyGYBVIFZMJDQWJY-UHFFFAOYSA-N
XLogP1.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 75394664
thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone
CID 116609647
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
(2-aminocyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116579967
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(2R)-1-[3-(trifluoromethoxy)benzoyl]piperidine-2-carboxylic acid
CID 120537427
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 171949229
3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one
CID 107104941
(1-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 106829575
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone (CID 79960181) is 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)(F)F)c1)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is GYBVIFZMJDQWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)21-11-3-1-2-10(8-11)13(20)12-9-18-4-6-19(12)7-5-18/h1-3,8,12H,4-7,9H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone?
1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 300.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 79960181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).