8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol

C21H21F4NO — CID 23383575

IUPAC8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccccc2)CC2CCC(C1)N2Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C21H21F4NO/c22-19-8-4-7-18(21(23,24)25)17(19)13-26-15-9-10-16(26)12-20(27,11-15)14-5-2-1-3-6-14/h1-8,15-16,27H,9-13H2
InChIKeyWXQJLNJPZABRRP-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.86
Rot. Bonds3

About 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol

8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 23383575) has the molecular formula C21H21F4NO and a molecular weight of 379.40 g/mol. Its IUPAC name is 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID23383575
Molecular FormulaC21H21F4NO
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccccc2)CC2CCC(C1)N2Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C21H21F4NO/c22-19-8-4-7-18(21(23,24)25)17(19)13-26-15-9-10-16(26)12-20(27,11-15)14-5-2-1-3-6-14/h1-8,15-16,27H,9-13H2
InChIKeyWXQJLNJPZABRRP-UHFFFAOYSA-N
XLogP4.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol (CID 23383575) is 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2ccccc2)CC2CCC(C1)N2Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is WXQJLNJPZABRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO/c22-19-8-4-7-18(21(23,24)25)17(19)13-26-15-9-10-16(26)12-20(27,11-15)14-5-2-1-3-6-14/h1-8,15-16,27H,9-13H2.
What are the key properties of 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol?
8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 379.40 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3-phenyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 23383575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).