8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol

C21H22F3NO — CID 13091235

IUPAC8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22F3NO/c22-21(23,24)17-8-4-7-16(11-17)20(26)12-18-9-10-19(13-20)25(18)14-15-5-2-1-3-6-15/h1-8,11,18-19,26H,9-10,12-14H2
InChIKeyTYDNSQJYOIXYSO-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.72
Rot. Bonds3

About 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol

8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 13091235) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID13091235
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H22F3NO/c22-21(23,24)17-8-4-7-16(11-17)20(26)12-18-9-10-19(13-20)25(18)14-15-5-2-1-3-6-15/h1-8,11,18-19,26H,9-10,12-14H2
InChIKeyTYDNSQJYOIXYSO-UHFFFAOYSA-N
XLogP4.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 13091235) is 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1(c2cccc(C(F)(F)F)c2)CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is TYDNSQJYOIXYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO/c22-21(23,24)17-8-4-7-16(11-17)20(26)12-18-9-10-19(13-20)25(18)14-15-5-2-1-3-6-15/h1-8,11,18-19,26H,9-10,12-14H2.
What are the key properties of 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 361.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 13091235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).