1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone

C13H14F2N2O3 — CID 156516055

IUPAC1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc([N+](=O)[O-])cc2)C(F)(F)C1
InChIInChI=1S/C13H14F2N2O3/c1-9(18)16-7-6-12(13(14,15)8-16)10-2-4-11(5-3-10)17(19)20/h2-5,12H,6-8H2,1H3
InChIKeyZVOAHXQIDDJWCQ-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.57
Rot. Bonds2

About 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone

1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone (PubChem CID 156516055) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone
PubChem CID156516055
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Name1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc([N+](=O)[O-])cc2)C(F)(F)C1
InChIInChI=1S/C13H14F2N2O3/c1-9(18)16-7-6-12(13(14,15)8-16)10-2-4-11(5-3-10)17(19)20/h2-5,12H,6-8H2,1H3
InChIKeyZVOAHXQIDDJWCQ-UHFFFAOYSA-N
XLogP2.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone
CID 118060734
(E)-3-(1-acetylpiperidin-4-yl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 70279824
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
(4-methylpiperidin-1-yl)-(4-nitrophenyl)methanethione
CID 970437
1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone (CID 156516055) is 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone is CC(=O)N1CCC(c2ccc([N+](=O)[O-])cc2)C(F)(F)C1.
What is the InChIKey of 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone?
The InChIKey is ZVOAHXQIDDJWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-9(18)16-7-6-12(13(14,15)8-16)10-2-4-11(5-3-10)17(19)20/h2-5,12H,6-8H2,1H3.
What are the key properties of 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone?
1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone has a molecular weight of 284.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 156516055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).