9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane

C15H20F2N2O — CID 129276124

IUPAC9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
SMILESCOc1ccc(CN2CC3CNCC(C2)C3(F)F)cc1
InChIInChI=1S/C15H20F2N2O/c1-20-14-4-2-11(3-5-14)8-19-9-12-6-18-7-13(10-19)15(12,16)17/h2-5,12-13,18H,6-10H2,1H3
InChIKeyFONSOBIYIKGWAS-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.98
Rot. Bonds3

About 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane

9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 129276124) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
PubChem CID129276124
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
SMILESCOc1ccc(CN2CC3CNCC(C2)C3(F)F)cc1
InChIInChI=1S/C15H20F2N2O/c1-20-14-4-2-11(3-5-14)8-19-9-12-6-18-7-13(10-19)15(12,16)17/h2-5,12-13,18H,6-10H2,1H3
InChIKeyFONSOBIYIKGWAS-UHFFFAOYSA-N
XLogP1.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-3-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane
CID 98781096
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
5-[(4-methoxyphenyl)methyl]-6a-methyl-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole
CID 155315514
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204

Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane (CID 129276124) is 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane is COc1ccc(CN2CC3CNCC(C2)C3(F)F)cc1.
What is the InChIKey of 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is FONSOBIYIKGWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-20-14-4-2-11(3-5-14)8-19-9-12-6-18-7-13(10-19)15(12,16)17/h2-5,12-13,18H,6-10H2,1H3.
What are the key properties of 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane?
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 282.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 129276124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).