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

C13H13BrF2N2O2 — CID 146509997

IUPAC6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile
SMILESCN1CCC(Oc2c(O)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C13H13BrF2N2O2/c1-18-5-4-11(13(15,16)7-18)20-12-8(6-17)9(14)2-3-10(12)19/h2-3,11,19H,4-5,7H2,1H3
InChIKeyDEBVMPVTXLMLTO-UHFFFAOYSA-N
MW347.16 g/mol
LogP2.74
Rot. Bonds2

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

6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile (PubChem CID 146509997) has the molecular formula C13H13BrF2N2O2 and a molecular weight of 347.16 g/mol. Its IUPAC name is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile
PubChem CID146509997
Molecular FormulaC13H13BrF2N2O2
Molecular Weight347.16 g/mol
Exact Mass346.01
IUPAC Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile
SMILESCN1CCC(Oc2c(O)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C13H13BrF2N2O2/c1-18-5-4-11(13(15,16)7-18)20-12-8(6-17)9(14)2-3-10(12)19/h2-3,11,19H,4-5,7H2,1H3
InChIKeyDEBVMPVTXLMLTO-UHFFFAOYSA-N
XLogP2.74
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-hydroxybenzonitrile?
The IUPAC name of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile (CID 146509997) is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile.
What is the SMILES notation for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile?
The canonical SMILES for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile is CN1CCC(Oc2c(O)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-hydroxybenzonitrile?
The InChIKey is DEBVMPVTXLMLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O2/c1-18-5-4-11(13(15,16)7-18)20-12-8(6-17)9(14)2-3-10(12)19/h2-3,11,19H,4-5,7H2,1H3.
What are the key properties of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile?
6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile has a molecular weight of 347.16 g/mol, XLogP of 2.74, 2 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-difluoro-1-methylpiperidin-4-yl)oxy-3-hydroxybenzonitrile is sourced from PubChem (CID 146509997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).