5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one

C12H11F3N2O4 — CID 19075162

IUPAC5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccccc2OC(F)(F)F)N1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)21-9-4-2-1-3-7(9)11-8(17(19)20)5-6-10(18)16-11/h1-4,8,11H,5-6H2,(H,16,18)
InChIKeyQBQWUBRHDLWDST-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.18
Rot. Bonds3

About 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one

5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one (PubChem CID 19075162) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one.

Molecular Properties

Compound Name5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one
PubChem CID19075162
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one
SMILESO=C1CCC([N+](=O)[O-])C(c2ccccc2OC(F)(F)F)N1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)21-9-4-2-1-3-7(9)11-8(17(19)20)5-6-10(18)16-11/h1-4,8,11H,5-6H2,(H,16,18)
InChIKeyQBQWUBRHDLWDST-UHFFFAOYSA-N
XLogP2.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.18
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

5-Nitro-6-[2-(propan-2-yloxy)phenyl]piperidin-2-one
CID 605192
6-(2,5-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2905926
6-(2,4-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 2926613
6-(2-Ethoxyphenyl)-5-nitropiperidin-2-one
CID 3158354
6-(4-Methoxyphenyl)-5-nitropiperidin-2-one
CID 3158364
6-(3,4-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 317222
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[2-(2-methoxy-phenyl)-2-piperidin-1-yl-ethyl]-acetamide
CID 21994363
6-(2,3-Dimethoxyphenyl)-5-nitropiperidin-2-one
CID 317226
6-(3-Methoxyphenyl)-5-nitropiperidin-2-one
CID 544460
6-(2-Methoxyphenyl)-5-nitropiperidin-2-one
CID 2731813
6-(2-Butoxyphenyl)-5-nitropiperidin-2-one
CID 2906658
5-Nitro-6-(4-propoxyphenyl)piperidin-2-one
CID 2927323

Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one?
The IUPAC name of 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one (CID 19075162) is 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one.
What is the SMILES notation for 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one?
The canonical SMILES for 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one is O=C1CCC([N+](=O)[O-])C(c2ccccc2OC(F)(F)F)N1.
What is the InChIKey of 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one?
The InChIKey is QBQWUBRHDLWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)21-9-4-2-1-3-7(9)11-8(17(19)20)5-6-10(18)16-11/h1-4,8,11H,5-6H2,(H,16,18).
What are the key properties of 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one?
5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one has a molecular weight of 304.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[2-(trifluoromethoxy)phenyl]piperidin-2-one is sourced from PubChem (CID 19075162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).