3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile

C12H10F3N3O2 — CID 170563422

IUPAC3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(N2CCC(F)(F)CC2)c1F
InChIInChI=1S/C12H10F3N3O2/c13-11-8(7-16)5-9(18(19)20)6-10(11)17-3-1-12(14,15)2-4-17/h5-6H,1-4H2
InChIKeyJPPUEXFONHYFLN-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.84
Rot. Bonds2

About 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile

3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile (PubChem CID 170563422) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile
PubChem CID170563422
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(N2CCC(F)(F)CC2)c1F
InChIInChI=1S/C12H10F3N3O2/c13-11-8(7-16)5-9(18(19)20)6-10(11)17-3-1-12(14,15)2-4-17/h5-6H,1-4H2
InChIKeyJPPUEXFONHYFLN-UHFFFAOYSA-N
XLogP2.84
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.84
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-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
CID 171835903
5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
CID 86811090
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 30012579
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 131521565
3-(3,3-difluoroazetidin-1-yl)-5-nitrobenzonitrile
CID 170563403
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile (CID 170563422) is 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])cc(N2CCC(F)(F)CC2)c1F.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile?
The InChIKey is JPPUEXFONHYFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-11-8(7-16)5-9(18(19)20)6-10(11)17-3-1-12(14,15)2-4-17/h5-6H,1-4H2.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile?
3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile has a molecular weight of 285.22 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-yl)-2-fluoro-5-nitrobenzonitrile is sourced from PubChem (CID 170563422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).