1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane

C15H21F3N2O3 — CID 153400927

IUPAC1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane
SMILESCOC(F)(F)F.O=C1NC2CCCN1C2.OCc1ccccc1
InChIInChI=1S/C7H8O.C6H10N2O.C2H3F3O/c8-6-7-4-2-1-3-5-7;9-6-7-5-2-1-3-8(6)4-5;1-6-2(3,4)5/h1-5,8H,6H2;5H,1-4H2,(H,7,9);1H3
InChIKeyXUWHZUHJHUMVGX-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.51
Rot. Bonds1

About 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane

1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane (PubChem CID 153400927) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane.

Molecular Properties

Compound Name1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane
PubChem CID153400927
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane
SMILESCOC(F)(F)F.O=C1NC2CCCN1C2.OCc1ccccc1
InChIInChI=1S/C7H8O.C6H10N2O.C2H3F3O/c8-6-7-4-2-1-3-5-7;9-6-7-5-2-1-3-8(6)4-5;1-6-2(3,4)5/h1-5,8H,6H2;5H,1-4H2,(H,7,9);1H3
InChIKeyXUWHZUHJHUMVGX-UHFFFAOYSA-N
XLogP2.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane?
The IUPAC name of 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane (CID 153400927) is 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane.
What is the SMILES notation for 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane?
The canonical SMILES for 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane is COC(F)(F)F.O=C1NC2CCCN1C2.OCc1ccccc1.
What is the InChIKey of 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane?
The InChIKey is XUWHZUHJHUMVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H10N2O.C2H3F3O/c8-6-7-4-2-1-3-5-7;9-6-7-5-2-1-3-8(6)4-5;1-6-2(3,4)5/h1-5,8H,6H2;5H,1-4H2,(H,7,9);1H3.
What are the key properties of 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane?
1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane has a molecular weight of 334.34 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diazabicyclo[3.2.1]octan-7-one;phenylmethanol;trifluoro(methoxy)methane is sourced from PubChem (CID 153400927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).