1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone

C14H17FN2O3 — CID 103591260

IUPAC1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2cc(C)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17FN2O3/c1-9-7-13(14(17(19)20)8-12(9)15)16-5-3-11(4-6-16)10(2)18/h7-8,11H,3-6H2,1-2H3
InChIKeyJPDCTHWIVRVEJD-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.85
Rot. Bonds3

About 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone

1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone (PubChem CID 103591260) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
PubChem CID103591260
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2cc(C)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17FN2O3/c1-9-7-13(14(17(19)20)8-12(9)15)16-5-3-11(4-6-16)10(2)18/h7-8,11H,3-6H2,1-2H3
InChIKeyJPDCTHWIVRVEJD-UHFFFAOYSA-N
XLogP2.85
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.85
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

methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
(4-chlorophenyl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133360025
1-(4-fluoro-5-methoxy-2-nitrophenyl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133360652
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone (CID 103591260) is 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone is CC(=O)C1CCN(c2cc(C)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone?
The InChIKey is JPDCTHWIVRVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-9-7-13(14(17(19)20)8-12(9)15)16-5-3-11(4-6-16)10(2)18/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone?
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone has a molecular weight of 280.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 103591260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).