7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C15H17F4NO2 — CID 171957119

IUPAC7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(Cc2ccc(C(F)(F)F)cc2F)CC2COCC(C1)N2
InChIInChI=1S/C15H17F4NO2/c16-13-3-10(15(17,18)19)2-1-9(13)4-14(21)5-11-7-22-8-12(6-14)20-11/h1-3,11-12,20-21H,4-8H2
InChIKeyVQMVUPHFPSRRPH-UHFFFAOYSA-N
MW319.30 g/mol
LogP2.27
Rot. Bonds2

About 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171957119) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171957119
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Name7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(Cc2ccc(C(F)(F)F)cc2F)CC2COCC(C1)N2
InChIInChI=1S/C15H17F4NO2/c16-13-3-10(15(17,18)19)2-1-9(13)4-14(21)5-11-7-22-8-12(6-14)20-11/h1-3,11-12,20-21H,4-8H2
InChIKeyVQMVUPHFPSRRPH-UHFFFAOYSA-N
XLogP2.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171957119) is 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is OC1(Cc2ccc(C(F)(F)F)cc2F)CC2COCC(C1)N2.
What is the InChIKey of 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is VQMVUPHFPSRRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2/c16-13-3-10(15(17,18)19)2-1-9(13)4-14(21)5-11-7-22-8-12(6-14)20-11/h1-3,11-12,20-21H,4-8H2.
What are the key properties of 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 319.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171957119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).