3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane

C14H17F2N — CID 176801204

IUPAC3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
SMILESFC1(F)C2CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H17F2N/c15-14(16)12-6-7-13(14)10-17(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyJAFGHXGCKZWYMC-UHFFFAOYSA-N
MW237.29 g/mol
LogP3.16
Rot. Bonds2

About 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane

3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane (PubChem CID 176801204) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
PubChem CID176801204
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC Name3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
SMILESFC1(F)C2CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H17F2N/c15-14(16)12-6-7-13(14)10-17(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyJAFGHXGCKZWYMC-UHFFFAOYSA-N
XLogP3.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
(1R,5S)-3-benzyl-8-(4-chlorophenyl)-3-azabicyclo[3.2.1]octan-8-ol
CID 10969498
3',7'-dibenzylspiro[1,3-benzodioxole-2,9'-3,7-diazabicyclo[3.3.1]nonane]
CID 140589678
(3S,5R)-1-benzyl-4,4-difluoro-5-(hydroxymethyl)piperidin-3-ol
CID 42612420
N-[(1R,5S)-3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 70655630
1,4-dibenzyl-2-(fluoromethyl)-6-methylpiperazine;ethane
CID 142374999
3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol
CID 47003608
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane (CID 176801204) is 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane is FC1(F)C2CCC1CN(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane?
The InChIKey is JAFGHXGCKZWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N/c15-14(16)12-6-7-13(14)10-17(9-12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane?
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane has a molecular weight of 237.29 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 176801204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).