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

C14H15BrF2N2O2 — CID 163504151

IUPAC6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile
SMILESCOc1ccc(Br)c(C#N)c1OC1CCN(C)CC1(F)F
InChIInChI=1S/C14H15BrF2N2O2/c1-19-6-5-12(14(16,17)8-19)21-13-9(7-18)10(15)3-4-11(13)20-2/h3-4,12H,5-6,8H2,1-2H3
InChIKeyOSOODTDECNXRJQ-UHFFFAOYSA-N
MW361.19 g/mol
LogP3.05
Rot. Bonds3

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

6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile (PubChem CID 163504151) has the molecular formula C14H15BrF2N2O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile
PubChem CID163504151
Molecular FormulaC14H15BrF2N2O2
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Name6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile
SMILESCOc1ccc(Br)c(C#N)c1OC1CCN(C)CC1(F)F
InChIInChI=1S/C14H15BrF2N2O2/c1-19-6-5-12(14(16,17)8-19)21-13-9(7-18)10(15)3-4-11(13)20-2/h3-4,12H,5-6,8H2,1-2H3
InChIKeyOSOODTDECNXRJQ-UHFFFAOYSA-N
XLogP3.05
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 53.05
H-Bond Donors ≤ 50
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-methoxybenzonitrile?
The IUPAC name of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile (CID 163504151) is 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile.
What is the SMILES notation for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile?
The canonical SMILES for 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile is COc1ccc(Br)c(C#N)c1OC1CCN(C)CC1(F)F.
What is the InChIKey of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile?
The InChIKey is OSOODTDECNXRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2O2/c1-19-6-5-12(14(16,17)8-19)21-13-9(7-18)10(15)3-4-11(13)20-2/h3-4,12H,5-6,8H2,1-2H3.
What are the key properties of 6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile?
6-bromo-2-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-3-methoxybenzonitrile has a molecular weight of 361.19 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 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-methoxybenzonitrile is sourced from PubChem (CID 163504151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).