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

C13H14BrClF2N2O2 — CID 156699021

IUPAC6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride
SMILESCOc1ccc(Br)c(C#N)c1OC1CCNCC1(F)F.Cl
InChIInChI=1S/C13H13BrF2N2O2.ClH/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;1H
InChIKeyMHMCMRHSVSARCS-UHFFFAOYSA-N
MW383.62 g/mol
LogP3.13
Rot. Bonds3

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

6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride (PubChem CID 156699021) has the molecular formula C13H14BrClF2N2O2 and a molecular weight of 383.62 g/mol. Its IUPAC name is 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride
PubChem CID156699021
Molecular FormulaC13H14BrClF2N2O2
Molecular Weight383.62 g/mol
Exact Mass381.99
IUPAC Name6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride
SMILESCOc1ccc(Br)c(C#N)c1OC1CCNCC1(F)F.Cl
InChIInChI=1S/C13H13BrF2N2O2.ClH/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;1H
InChIKeyMHMCMRHSVSARCS-UHFFFAOYSA-N
XLogP3.13
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.62
LogP ≤ 53.13
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-[(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
CID 156699022
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
6-Bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile
CID 163504151

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride?
The IUPAC name of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride (CID 156699021) is 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride.
What is the SMILES notation for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride?
The canonical SMILES for 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride is COc1ccc(Br)c(C#N)c1OC1CCNCC1(F)F.Cl.
What is the InChIKey of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride?
The InChIKey is MHMCMRHSVSARCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2.ClH/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;1H.
What are the key properties of 6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride?
6-bromo-2-(3,3-difluoropiperidin-4-yl)oxy-3-methoxybenzonitrile;hydrochloride has a molecular weight of 383.62 g/mol, XLogP of 3.13, 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;hydrochloride is sourced from PubChem (CID 156699021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).