9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol

C22H25F2NO — CID 171961885

IUPAC9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2cccc(C(F)F)c2)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H25F2NO/c23-21(24)17-8-4-9-18(12-17)22(26)13-19-10-5-11-20(14-22)25(19)15-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,26H,5,10-11,13-15H2
InChIKeyMTILXTNFFGXUKK-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.03
Rot. Bonds4

About 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol

9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961885) has the molecular formula C22H25F2NO and a molecular weight of 357.44 g/mol. Its IUPAC name is 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171961885
Molecular FormulaC22H25F2NO
Molecular Weight357.44 g/mol
Exact Mass357.19
IUPAC Name9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2cccc(C(F)F)c2)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H25F2NO/c23-21(24)17-8-4-9-18(12-17)22(26)13-19-10-5-11-20(14-22)25(19)15-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,26H,5,10-11,13-15H2
InChIKeyMTILXTNFFGXUKK-UHFFFAOYSA-N
XLogP5.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-benzyl-3-[3-(difluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954689
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959095
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9-benzyl-3-quinolin-3-yl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171956245
7-[3-(difluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171961893
8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962992
9-benzyl-3-(2,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171958704
4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
CID 171960871
8-benzyl-3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954342
9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962131
9-benzyl-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171957410
9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964115

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol (CID 171961885) is 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol is OC1(c2cccc(C(F)F)c2)CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is MTILXTNFFGXUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO/c23-21(24)17-8-4-9-18(12-17)22(26)13-19-10-5-11-20(14-22)25(19)15-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,26H,5,10-11,13-15H2.
What are the key properties of 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 357.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).