1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one

C12H12F2N2O4 — CID 164568517

IUPAC1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
SMILESO=C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1
InChIInChI=1S/C12H12F2N2O4/c13-12(14)20-11-7-8(1-2-10(11)16(18)19)15-5-3-9(17)4-6-15/h1-2,7,12H,3-6H2
InChIKeyAPXSSHGIVOFPGX-UHFFFAOYSA-N
MW286.23 g/mol
LogP2.37
Rot. Bonds4

About 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one (PubChem CID 164568517) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
PubChem CID164568517
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
SMILESO=C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1
InChIInChI=1S/C12H12F2N2O4/c13-12(14)20-11-7-8(1-2-10(11)16(18)19)15-5-3-9(17)4-6-15/h1-2,7,12H,3-6H2
InChIKeyAPXSSHGIVOFPGX-UHFFFAOYSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[3-(difluoromethoxy)-4-nitrophenyl]piperidine-4-carboxylic acid
CID 120963896
2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322988
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396091
4-[4-[3-(difluoromethoxy)-4-nitrophenyl]piperazin-1-yl]-2-methylpyrimidine
CID 133458709
1-[3-(difluoromethoxy)-4-nitrophenyl]-4-(2,4-difluorophenoxy)piperidine
CID 133318475
4-[3-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133319969
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712
1-[3-(difluoromethoxy)phenyl]piperidin-4-one
CID 121456125
(3aS,6aR)-2-[3-(difluoromethoxy)-4-nitrophenyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063493
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-(1H-imidazol-2-yl)piperidine
CID 133429001
1-(5-fluoro-2-nitrophenyl)piperidin-4-one
CID 62377786

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one?
The IUPAC name of 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one (CID 164568517) is 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one is O=C1CCN(c2ccc([N+](=O)[O-])c(OC(F)F)c2)CC1.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one?
The InChIKey is APXSSHGIVOFPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c13-12(14)20-11-7-8(1-2-10(11)16(18)19)15-5-3-9(17)4-6-15/h1-2,7,12H,3-6H2.
What are the key properties of 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one?
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one has a molecular weight of 286.23 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one is sourced from PubChem (CID 164568517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).