6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile

C14H15BrF2N2O2 — CID 156900137

IUPAC6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile
SMILES[2H]C([2H])([2H])Oc1ccc(Br)c(C#N)c1OC1CCN(C)CC1(F)F
InChIInChI=1S/C14H15BrF2N2O2/c1-19-6-5-12(14(16,17)8-19)21-13-9(7-18)10(15)3-4-11(13)20-2/h3-4,12H,5-6,8H2,1-2H3/i2D3
InChIKeyOSOODTDECNXRJQ-BMSJAHLVSA-N
MW364.20 g/mol
LogP3.05
Rot. Bonds4

About 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile

6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile (PubChem CID 156900137) has the molecular formula C14H15BrF2N2O2 and a molecular weight of 364.20 g/mol. Its IUPAC name is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile
PubChem CID156900137
Molecular FormulaC14H15BrF2N2O2
Molecular Weight364.20 g/mol
Exact Mass363.05
IUPAC Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile
SMILES[2H]C([2H])([2H])Oc1ccc(Br)c(C#N)c1OC1CCN(C)CC1(F)F
InChIInChI=1S/C14H15BrF2N2O2/c1-19-6-5-12(14(16,17)8-19)21-13-9(7-18)10(15)3-4-11(13)20-2/h3-4,12H,5-6,8H2,1-2H3/i2D3
InChIKeyOSOODTDECNXRJQ-BMSJAHLVSA-N
XLogP3.05
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Bromo-5-((1-(2-ethyl-2-fluorobutyl)piperidin-4-yl)methoxy)benzonitrile
CID 90018759
2-Bromo-5-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)benzonitrile
CID 90018945
5-Bromo-2-(3,3-difluoro-1-formylpiperidin-4-yl)oxybenzonitrile
CID 118979539
(S)-5-bromo-2-((3,3-difluoro-1-formylpiperidin-4-yl)oxy)benzonitrile
CID 118979718
2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile
CID 118980040
2-(1-Acetyl-3,3-difluoropiperidin-4-yl)oxy-5-bromobenzonitrile
CID 118980041
6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile
CID 146509996
6-Bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile
CID 146509997
Tert-butyl 4-(3-bromo-2-cyano-6-hydroxyphenoxy)-3,3-difluoropiperidine-1-carboxylate
CID 146510152
tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 146510154
6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile
CID 146510157
6-Bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride
CID 156699021

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile?
The IUPAC name of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile (CID 156900137) is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile.
What is the SMILES notation for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile?
The canonical SMILES for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile is [2H]C([2H])([2H])Oc1ccc(Br)c(C#N)c1OC1CCN(C)CC1(F)F.
What is the InChIKey of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile?
The InChIKey is OSOODTDECNXRJQ-BMSJAHLVSA-N. The full InChI is InChI=1S/C14H15BrF2N2O2/c1-19-6-5-12(14(16,17)8-19)21-13-9(7-18)10(15)3-4-11(13)20-2/h3-4,12H,5-6,8H2,1-2H3/i2D3.
What are the key properties of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile?
6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile has a molecular weight of 364.20 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile is sourced from PubChem (CID 156900137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).