3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

C16H19F2NO — CID 171975013

IUPAC3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCN1C2C=C(Cc3ccccc3OC(F)F)CC1CC2
InChIInChI=1S/C16H19F2NO/c1-19-13-6-7-14(19)10-11(9-13)8-12-4-2-3-5-15(12)20-16(17)18/h2-5,9,13-14,16H,6-8,10H2,1H3
InChIKeyRQRVJGQBZUXXPF-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.62
Rot. Bonds4

About 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene

3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171975013) has the molecular formula C16H19F2NO and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171975013
Molecular FormulaC16H19F2NO
Molecular Weight279.33 g/mol
Exact Mass279.14
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCN1C2C=C(Cc3ccccc3OC(F)F)CC1CC2
InChIInChI=1S/C16H19F2NO/c1-19-13-6-7-14(19)10-11(9-13)8-12-4-2-3-5-15(12)20-16(17)18/h2-5,9,13-14,16H,6-8,10H2,1H3
InChIKeyRQRVJGQBZUXXPF-UHFFFAOYSA-N
XLogP3.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene (CID 171975013) is 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene is CN1C2C=C(Cc3ccccc3OC(F)F)CC1CC2.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is RQRVJGQBZUXXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO/c1-19-13-6-7-14(19)10-11(9-13)8-12-4-2-3-5-15(12)20-16(17)18/h2-5,9,13-14,16H,6-8,10H2,1H3.
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene?
3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 279.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171975013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).