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

C17H19BrF2N2O3 — CID 175115431

IUPAC6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile
SMILESCN1CCC(Oc2c(OC3CCOC3)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
InChIKeyWODNGEJKJQYYSK-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.21
Rot. Bonds4

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

6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile (PubChem CID 175115431) 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-(oxolan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile
PubChem CID175115431
Molecular FormulaC17H19BrF2N2O3
Molecular Weight417.25 g/mol
Exact Mass416.05
IUPAC Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile
SMILESCN1CCC(Oc2c(OC3CCOC3)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
InChIKeyWODNGEJKJQYYSK-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile?
The IUPAC name of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile (CID 175115431) is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile.
What is the SMILES notation for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile?
The canonical SMILES for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile is CN1CCC(Oc2c(OC3CCOC3)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-(oxolan-3-yloxy)benzonitrile?
The InChIKey is WODNGEJKJQYYSK-UHFFFAOYSA-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.
What are the key properties of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile?
6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-(oxolan-3-yloxy)benzonitrile 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-(oxolan-3-yloxy)benzonitrile is sourced from PubChem (CID 175115431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).