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

C14H17FN2O4 — CID 107260082

IUPAC1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
SMILESCOc1cc(N2CCCCC2C(C)=O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O4/c1-9(18)11-5-3-4-6-16(11)12-8-14(21-2)13(17(19)20)7-10(12)15/h7-8,11H,3-6H2,1-2H3
InChIKeyHDHAGBUXVHKNII-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.69
Rot. Bonds4

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

1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone (PubChem CID 107260082) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
PubChem CID107260082
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
SMILESCOc1cc(N2CCCCC2C(C)=O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O4/c1-9(18)11-5-3-4-6-16(11)12-8-14(21-2)13(17(19)20)7-10(12)15/h7-8,11H,3-6H2,1-2H3
InChIKeyHDHAGBUXVHKNII-UHFFFAOYSA-N
XLogP2.69
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.69
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

2-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260476
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260457
3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
CID 153475997
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
1-[1-(2-bromo-4-nitrophenyl)piperidin-2-yl]ethanone
CID 63845348

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone?
The IUPAC name of 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone (CID 107260082) is 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone?
The canonical SMILES for 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone is COc1cc(N2CCCCC2C(C)=O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone?
The InChIKey is HDHAGBUXVHKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-9(18)11-5-3-4-6-16(11)12-8-14(21-2)13(17(19)20)7-10(12)15/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone?
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone has a molecular weight of 296.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 107260082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).