1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane

C18H21F2NO2 — CID 177219065

IUPAC1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc(OCC23CC2CN(CC24CC(CO2)C4)C3)cc1F
InChIInChI=1S/C18H21F2NO2/c19-15-2-1-14(3-16(15)20)22-11-17-6-13(17)7-21(9-17)10-18-4-12(5-18)8-23-18/h1-3,12-13H,4-11H2
InChIKeyHGIRAGJTJVLYHA-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.84
Rot. Bonds5

About 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane

1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 177219065) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane
PubChem CID177219065
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane
SMILESFc1ccc(OCC23CC2CN(CC24CC(CO2)C4)C3)cc1F
InChIInChI=1S/C18H21F2NO2/c19-15-2-1-14(3-16(15)20)22-11-17-6-13(17)7-21(9-17)10-18-4-12(5-18)8-23-18/h1-3,12-13H,4-11H2
InChIKeyHGIRAGJTJVLYHA-UHFFFAOYSA-N
XLogP2.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane (CID 177219065) is 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane is Fc1ccc(OCC23CC2CN(CC24CC(CO2)C4)C3)cc1F.
What is the InChIKey of 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is HGIRAGJTJVLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c19-15-2-1-14(3-16(15)20)22-11-17-6-13(17)7-21(9-17)10-18-4-12(5-18)8-23-18/h1-3,12-13H,4-11H2.
What are the key properties of 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane?
1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 321.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenoxy)methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 177219065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).