6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile

C13H13BrF2N2O2 — CID 156699022

IUPAC6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile
SMILESCOc1ccc(Br)c(C#N)c1OC1CCNCC1(F)F
InChIInChI=1S/C13H13BrF2N2O2/c1-19-10-3-2-9(14)8(6-17)12(10)20-11-4-5-18-7-13(11,15)16/h2-3,11,18H,4-5,7H2,1H3
InChIKeyRICUZBSNERVVHV-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.71
Rot. Bonds3

About 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile

6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile (PubChem CID 156699022) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile
PubChem CID156699022
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile
SMILESCOc1ccc(Br)c(C#N)c1OC1CCNCC1(F)F
InChIInChI=1S/C13H13BrF2N2O2/c1-19-10-3-2-9(14)8(6-17)12(10)20-11-4-5-18-7-13(11,15)16/h2-3,11,18H,4-5,7H2,1H3
InChIKeyRICUZBSNERVVHV-UHFFFAOYSA-N
XLogP2.71
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-(((3R,4S)-3-fluoropiperidin-4-yl)oxy)benzonitrile
CID 118978902
5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118978905
(S)-5-bromo-2-((3,3-difluoropiperidin-4-yl)oxy)benzonitrile
CID 118979141
5-Bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile
CID 118979144
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
6-Bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(trideuteriomethoxy)benzonitrile
CID 156900137
Tert-butyl 4-[3-bromo-2-cyano-6-(trideuteriomethoxy)phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 156900141

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile?
The IUPAC name of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile (CID 156699022) is 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile.
What is the SMILES notation for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile?
The canonical SMILES for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile is COc1ccc(Br)c(C#N)c1OC1CCNCC1(F)F.
What is the InChIKey of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile?
The InChIKey is RICUZBSNERVVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2/c1-19-10-3-2-9(14)8(6-17)12(10)20-11-4-5-18-7-13(11,15)16/h2-3,11,18H,4-5,7H2,1H3.
What are the key properties of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile?
6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile has a molecular weight of 347.16 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile is sourced from PubChem (CID 156699022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).