7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C14H17F2NO2 — CID 171961917

IUPAC7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2ccccc2C(F)F)CC2COCC(C1)N2
InChIInChI=1S/C14H17F2NO2/c15-13(16)11-3-1-2-4-12(11)14(18)5-9-7-19-8-10(6-14)17-9/h1-4,9-10,13,17-18H,5-8H2
InChIKeyWJAAHTUVTCUFTD-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.96
Rot. Bonds2

About 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171961917) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171961917
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2ccccc2C(F)F)CC2COCC(C1)N2
InChIInChI=1S/C14H17F2NO2/c15-13(16)11-3-1-2-4-12(11)14(18)5-9-7-19-8-10(6-14)17-9/h1-4,9-10,13,17-18H,5-8H2
InChIKeyWJAAHTUVTCUFTD-UHFFFAOYSA-N
XLogP1.96
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171961917) is 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is OC1(c2ccccc2C(F)F)CC2COCC(C1)N2.
What is the InChIKey of 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is WJAAHTUVTCUFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c15-13(16)11-3-1-2-4-12(11)14(18)5-9-7-19-8-10(6-14)17-9/h1-4,9-10,13,17-18H,5-8H2.
What are the key properties of 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 269.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(difluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171961917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).