8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol

C21H21F4NO2 — CID 171956781

IUPAC8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(OC(F)(F)F)c(F)c2)CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H21F4NO2/c22-18-10-15(6-9-19(18)28-21(23,24)25)20(27)11-16-7-8-17(12-20)26(16)13-14-4-2-1-3-5-14/h1-6,9-10,16-17,27H,7-8,11-13H2
InChIKeyYMBKFVQWIWCHCK-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.74
Rot. Bonds4

About 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol

8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 171956781) has the molecular formula C21H21F4NO2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID171956781
Molecular FormulaC21H21F4NO2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(OC(F)(F)F)c(F)c2)CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H21F4NO2/c22-18-10-15(6-9-19(18)28-21(23,24)25)20(27)11-16-7-8-17(12-20)26(16)13-14-4-2-1-3-5-14/h1-6,9-10,16-17,27H,7-8,11-13H2
InChIKeyYMBKFVQWIWCHCK-UHFFFAOYSA-N
XLogP4.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(3,4-difluoro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954789
8-benzyl-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171961415
8-benzyl-3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954342
8-benzyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171956906
9-benzyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171956888
8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962992
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234
8-benzyl-3-[3-(difluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954689
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
8-benzyl-3-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171961758
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-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 171956781) is 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(OC(F)(F)F)c(F)c2)CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is YMBKFVQWIWCHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2/c22-18-10-15(6-9-19(18)28-21(23,24)25)20(27)11-16-7-8-17(12-20)26(16)13-14-4-2-1-3-5-14/h1-6,9-10,16-17,27H,7-8,11-13H2.
What are the key properties of 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 395.40 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171956781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).