6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile

C17H19BrF2N2O3 — CID 146509996

IUPAC6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile
SMILESCN1CCC(Oc2c(O[C@H]3CCOC3)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C17H19BrF2N2O3/c1-22-6-4-15(17(19,20)10-22)25-16-12(8-21)13(18)2-3-14(16)24-11-5-7-23-9-11/h2-3,11,15H,4-7,9-10H2,1H3/t11-,15?/m0/s1
InChIKeyWODNGEJKJQYYSK-VPHXOMNUSA-N
MW417.25 g/mol
LogP3.21
Rot. Bonds4

About 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile

6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile (PubChem CID 146509996) has the molecular formula C17H19BrF2N2O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile
PubChem CID146509996
Molecular FormulaC17H19BrF2N2O3
Molecular Weight417.25 g/mol
Exact Mass416.05
IUPAC Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile
SMILESCN1CCC(Oc2c(O[C@H]3CCOC3)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C17H19BrF2N2O3/c1-22-6-4-15(17(19,20)10-22)25-16-12(8-21)13(18)2-3-14(16)24-11-5-7-23-9-11/h2-3,11,15H,4-7,9-10H2,1H3/t11-,15?/m0/s1
InChIKeyWODNGEJKJQYYSK-VPHXOMNUSA-N
XLogP3.21
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile with MolForge

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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
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-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
tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 162496363
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-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile?
The IUPAC name of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile (CID 146509996) is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile.
What is the SMILES notation for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile?
The canonical SMILES for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile is CN1CCC(Oc2c(O[C@H]3CCOC3)ccc(Br)c2C#N)C(F)(F)C1.
What is the InChIKey of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile?
The InChIKey is WODNGEJKJQYYSK-VPHXOMNUSA-N. The full InChI is InChI=1S/C17H19BrF2N2O3/c1-22-6-4-15(17(19,20)10-22)25-16-12(8-21)13(18)2-3-14(16)24-11-5-7-23-9-11/h2-3,11,15H,4-7,9-10H2,1H3/t11-,15?/m0/s1.
What are the key properties of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile?
6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile has a molecular weight of 417.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-[(3S)-oxolan-3-yl]oxybenzonitrile is sourced from PubChem (CID 146509996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).