(5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one

C12H11F3N2O3 — CID 686416

IUPAC(5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one
SMILESO=C1CC[C@@H]([N+](=O)[O-])[C@H](c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)8-4-2-1-3-7(8)11-9(17(19)20)5-6-10(18)16-11/h1-4,9,11H,5-6H2,(H,16,18)/t9-,11+/m1/s1
InChIKeyBUVCCOBAINSNSF-KOLCDFICSA-N
MW288.22 g/mol
LogP2.30
Rot. Bonds2

About (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one

(5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one (PubChem CID 686416) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one
PubChem CID686416
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name(5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one
SMILESO=C1CC[C@@H]([N+](=O)[O-])[C@H](c2ccccc2C(F)(F)F)N1
InChIInChI=1S/C12H11F3N2O3/c13-12(14,15)8-4-2-1-3-7(8)11-9(17(19)20)5-6-10(18)16-11/h1-4,9,11H,5-6H2,(H,16,18)/t9-,11+/m1/s1
InChIKeyBUVCCOBAINSNSF-KOLCDFICSA-N
XLogP2.30
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one?
The IUPAC name of (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one (CID 686416) is (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one.
What is the SMILES notation for (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one?
The canonical SMILES for (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one is O=C1CC[C@@H]([N+](=O)[O-])[C@H](c2ccccc2C(F)(F)F)N1.
What is the InChIKey of (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one?
The InChIKey is BUVCCOBAINSNSF-KOLCDFICSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c13-12(14,15)8-4-2-1-3-7(8)11-9(17(19)20)5-6-10(18)16-11/h1-4,9,11H,5-6H2,(H,16,18)/t9-,11+/m1/s1.
What are the key properties of (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one?
(5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one has a molecular weight of 288.22 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-nitro-6-[2-(trifluoromethyl)phenyl]piperidin-2-one is sourced from PubChem (CID 686416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).