2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile

C13H14F2N2O — CID 126695840

IUPAC2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile
SMILESN#Cc1c(F)cc(OCC2CCNCC2)cc1F
InChIInChI=1S/C13H14F2N2O/c14-12-5-10(6-13(15)11(12)7-16)18-8-9-1-3-17-4-2-9/h5-6,9,17H,1-4,8H2
InChIKeyHUXQXMHPXDTXHV-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.21
Rot. Bonds3

About 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile

2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile (PubChem CID 126695840) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile
PubChem CID126695840
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile
SMILESN#Cc1c(F)cc(OCC2CCNCC2)cc1F
InChIInChI=1S/C13H14F2N2O/c14-12-5-10(6-13(15)11(12)7-16)18-8-9-1-3-17-4-2-9/h5-6,9,17H,1-4,8H2
InChIKeyHUXQXMHPXDTXHV-UHFFFAOYSA-N
XLogP2.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile (CID 126695840) is 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile is N#Cc1c(F)cc(OCC2CCNCC2)cc1F.
What is the InChIKey of 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile?
The InChIKey is HUXQXMHPXDTXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-12-5-10(6-13(15)11(12)7-16)18-8-9-1-3-17-4-2-9/h5-6,9,17H,1-4,8H2.
What are the key properties of 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile?
2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(piperidin-4-ylmethoxy)benzonitrile is sourced from PubChem (CID 126695840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).