(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane

C14H18F2N2 — CID 98781096

IUPAC(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
SMILESFC1(F)[C@H]2CNC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H18F2N2/c15-14(16)12-6-17-7-13(14)10-18(9-12)8-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2/t12-,13-/m0/s1
InChIKeyYQWCCCQAFXMULH-STQMWFEESA-N
MW252.31 g/mol
LogP1.97
Rot. Bonds2

About (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane

(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 98781096) has the molecular formula C14H18F2N2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
PubChem CID98781096
Molecular FormulaC14H18F2N2
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
SMILESFC1(F)[C@H]2CNC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C14H18F2N2/c15-14(16)12-6-17-7-13(14)10-18(9-12)8-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2/t12-,13-/m0/s1
InChIKeyYQWCCCQAFXMULH-STQMWFEESA-N
XLogP1.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 129276124
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
3-benzyl-8-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 70655281
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
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
[(2S,6R)-1-benzyl-6-(hydroxymethyl)piperazin-2-yl]methanol
CID 163511125
1,4-dibenzyl-2-(fluoromethyl)-6-methylpiperazine;ethane
CID 142374999
3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol
CID 47003608

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane (CID 98781096) is (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane is FC1(F)[C@H]2CNC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is YQWCCCQAFXMULH-STQMWFEESA-N. The full InChI is InChI=1S/C14H18F2N2/c15-14(16)12-6-17-7-13(14)10-18(9-12)8-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10H2/t12-,13-/m0/s1.
What are the key properties of (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane?
(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 252.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 98781096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).