8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol

C21H21F2NO3 — CID 171962992

IUPAC8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc3c(c2)OC(F)(F)O3)CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H21F2NO3/c22-21(23)26-18-9-6-15(10-19(18)27-21)20(25)11-16-7-8-17(12-20)24(16)13-14-4-2-1-3-5-14/h1-6,9-10,16-17,25H,7-8,11-13H2
InChIKeyBXRXYTCDTKVARM-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.02
Rot. Bonds3

About 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171962992) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID171962992
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc3c(c2)OC(F)(F)O3)CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H21F2NO3/c22-21(23)26-18-9-6-15(10-19(18)27-21)20(25)11-16-7-8-17(12-20)24(16)13-14-4-2-1-3-5-14/h1-6,9-10,16-17,25H,7-8,11-13H2
InChIKeyBXRXYTCDTKVARM-UHFFFAOYSA-N
XLogP4.02
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
CID 171960871
8-benzyl-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171961415
8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171956781
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234
8-benzyl-3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954342
8-benzyl-3-[3-(difluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954689
9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961885
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,2-difluoro-1,3-benzodioxol-5-yl)methanone
CID 171948821
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959095

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 171962992) is 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc3c(c2)OC(F)(F)O3)CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is BXRXYTCDTKVARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c22-21(23)26-18-9-6-15(10-19(18)27-21)20(25)11-16-7-8-17(12-20)24(16)13-14-4-2-1-3-5-14/h1-6,9-10,16-17,25H,7-8,11-13H2.
What are the key properties of 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol?
8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 373.40 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171962992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).