ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one

C13H17FN2O3 — CID 170749636

IUPACethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
SMILESCC.O=C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C11H11FN2O3.C2H6/c12-10-7-8(14(16)17)1-2-11(10)13-5-3-9(15)4-6-13;1-2/h1-2,7H,3-6H2;1-2H3
InChIKeyQUSHEFXFFFDJEW-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.93
Rot. Bonds2

About ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one

ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one (PubChem CID 170749636) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one.

Molecular Properties

Compound Nameethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
PubChem CID170749636
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Nameethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
SMILESCC.O=C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C11H11FN2O3.C2H6/c12-10-7-8(14(16)17)1-2-11(10)13-5-3-9(15)4-6-13;1-2/h1-2,7H,3-6H2;1-2H3
InChIKeyQUSHEFXFFFDJEW-UHFFFAOYSA-N
XLogP2.93
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 2871886
1-(2-fluoro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 164719806
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one?
The IUPAC name of ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one (CID 170749636) is ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one.
What is the SMILES notation for ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one?
The canonical SMILES for ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one is CC.O=C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one?
The InChIKey is QUSHEFXFFFDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3.C2H6/c12-10-7-8(14(16)17)1-2-11(10)13-5-3-9(15)4-6-13;1-2/h1-2,7H,3-6H2;1-2H3.
What are the key properties of ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one?
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one has a molecular weight of 268.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one is sourced from PubChem (CID 170749636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).