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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Related Compounds

2-amino-6-(4,4-difluoropiperidin-1-yl)benzonitrile
CID 171835918
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
1-(2-chloro-6-nitrophenyl)-4,4-difluoropiperidine
CID 163241693
2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 55680767
3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile
CID 170563422
2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
CID 33482416
2-nitro-6-sulfanylbenzonitrile
CID 150896521
2-cyano-3-nitrobenzenesulfonyl fluoride
CID 165459598
1-(3-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810692
2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 60641587
2-(3,3-difluoropyrrolidin-1-yl)-3-nitropyridine
CID 86811016
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474

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).