1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone

C13H15F2N3O3 — CID 81304503

IUPAC1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2c(F)cc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15F2N3O3/c1-8(19)17-4-2-10(3-5-17)16-13-11(15)6-9(14)7-12(13)18(20)21/h6-7,10,16H,2-5H2,1H3
InChIKeyOFUSVNQCGTXNNG-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.30
Rot. Bonds3

About 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone

1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone (PubChem CID 81304503) has the molecular formula C13H15F2N3O3 and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
PubChem CID81304503
Molecular FormulaC13H15F2N3O3
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2c(F)cc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15F2N3O3/c1-8(19)17-4-2-10(3-5-17)16-13-11(15)6-9(14)7-12(13)18(20)21/h6-7,10,16H,2-5H2,1H3
InChIKeyOFUSVNQCGTXNNG-UHFFFAOYSA-N
XLogP2.30
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

N-(2,4-difluoro-6-nitrophenyl)azetidin-3-amine
CID 81309875
1-[4-(3,5-difluoroanilino)piperidin-1-yl]ethanone
CID 43764958
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
1-[4-(2,3,4,5,6-pentafluoroanilino)piperidin-1-yl]ethanone
CID 78911633
N-(2,4-dimethylcyclohexyl)-2,4-difluoro-6-nitroaniline
CID 81310957
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
2,4-difluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]-6-nitroaniline
CID 81305186
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
4-(4-fluoro-3-nitroanilino)piperidine-1-carboxamide
CID 43785719
1-[4-(2,4,6-trichloroanilino)piperidin-1-yl]ethanone
CID 43773654
2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline
CID 81310749

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone (CID 81304503) is 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2c(F)cc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone?
The InChIKey is OFUSVNQCGTXNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O3/c1-8(19)17-4-2-10(3-5-17)16-13-11(15)6-9(14)7-12(13)18(20)21/h6-7,10,16H,2-5H2,1H3.
What are the key properties of 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone?
1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone has a molecular weight of 299.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluoro-6-nitroanilino)piperidin-1-yl]ethanone is sourced from PubChem (CID 81304503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).