2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile

C12H11F2N3O2 — CID 171835903

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
SMILESN#Cc1c(N2CCC(F)(F)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11F2N3O2/c13-12(14)4-6-16(7-5-12)10-2-1-3-11(17(18)19)9(10)8-15/h1-3H,4-7H2
InChIKeyCMMXEHSPCPUBHO-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.70
Rot. Bonds2

About 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile

2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile (PubChem CID 171835903) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
PubChem CID171835903
Molecular FormulaC12H11F2N3O2
Molecular Weight267.23 g/mol
Exact Mass267.08
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
SMILESN#Cc1c(N2CCC(F)(F)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11F2N3O2/c13-12(14)4-6-16(7-5-12)10-2-1-3-11(17(18)19)9(10)8-15/h1-3H,4-7H2
InChIKeyCMMXEHSPCPUBHO-UHFFFAOYSA-N
XLogP2.70
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile (CID 171835903) is 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile is N#Cc1c(N2CCC(F)(F)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile?
The InChIKey is CMMXEHSPCPUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-12(14)4-6-16(7-5-12)10-2-1-3-11(17(18)19)9(10)8-15/h1-3H,4-7H2.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile?
2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile has a molecular weight of 267.23 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile is sourced from PubChem (CID 171835903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).