5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile

C12H11BrF2N2O — CID 118979144

IUPAC5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1OC1CCNCC1(F)F
InChIInChI=1S/C12H11BrF2N2O/c13-9-1-2-10(8(5-9)6-16)18-11-3-4-17-7-12(11,14)15/h1-2,5,11,17H,3-4,7H2
InChIKeyFSWGVRBFGKNMDD-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.70
Rot. Bonds2

About 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile

5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile (PubChem CID 118979144) has the molecular formula C12H11BrF2N2O and a molecular weight of 317.13 g/mol. Its IUPAC name is 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile
PubChem CID118979144
Molecular FormulaC12H11BrF2N2O
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1OC1CCNCC1(F)F
InChIInChI=1S/C12H11BrF2N2O/c13-9-1-2-10(8(5-9)6-16)18-11-3-4-17-7-12(11,14)15/h1-2,5,11,17H,3-4,7H2
InChIKeyFSWGVRBFGKNMDD-UHFFFAOYSA-N
XLogP2.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile?
The IUPAC name of 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile (CID 118979144) is 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile?
The canonical SMILES for 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile is N#Cc1cc(Br)ccc1OC1CCNCC1(F)F.
What is the InChIKey of 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile?
The InChIKey is FSWGVRBFGKNMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O/c13-9-1-2-10(8(5-9)6-16)18-11-3-4-17-7-12(11,14)15/h1-2,5,11,17H,3-4,7H2.
What are the key properties of 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile?
5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile has a molecular weight of 317.13 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,3-difluoropiperidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 118979144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).