9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C14H14F5NO2 — CID 171963925

IUPAC9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCN1C2COCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C14H14F5NO2/c1-20-6-2-14(21,3-7(20)5-22-4-6)8-9(15)11(17)13(19)12(18)10(8)16/h6-7,21H,2-5H2,1H3
InChIKeyMDABPBSCVKLADJ-UHFFFAOYSA-N
MW323.26 g/mol
LogP2.06
Rot. Bonds1

About 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171963925) has the molecular formula C14H14F5NO2 and a molecular weight of 323.26 g/mol. Its IUPAC name is 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171963925
Molecular FormulaC14H14F5NO2
Molecular Weight323.26 g/mol
Exact Mass323.09
IUPAC Name9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCN1C2COCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C14H14F5NO2/c1-20-6-2-14(21,3-7(20)5-22-4-6)8-9(15)11(17)13(19)12(18)10(8)16/h6-7,21H,2-5H2,1H3
InChIKeyMDABPBSCVKLADJ-UHFFFAOYSA-N
XLogP2.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol with MolForge

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Related Compounds

tert-butyl 7-hydroxy-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963928
7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957810
7-[3-(difluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171961893
7-(3-fluoro-4-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964614
7-[(4-fluorophenyl)methyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171959295
9-methyl-7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171962017
9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171954604
2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile
CID 171960986
7-[4-(dimethylamino)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171960411
9-methyl-7-(4-morpholin-4-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957295
8-methyl-3-(2,4,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962515
9-methyl-7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952313

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171963925) is 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CN1C2COCC1CC(O)(c1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is MDABPBSCVKLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO2/c1-20-6-2-14(21,3-7(20)5-22-4-6)8-9(15)11(17)13(19)12(18)10(8)16/h6-7,21H,2-5H2,1H3.
What are the key properties of 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 323.26 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171963925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).