1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one

C12H10F3N3O5 — CID 11956040

IUPAC1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one
SMILESO=C1CCN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C12H10F3N3O5/c13-12(14,15)9-5-7(17(20)21)6-10(18(22)23)11(9)16-3-1-8(19)2-4-16/h5-6H,1-4H2
InChIKeyOWBBTFLYJUQOPV-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.69
Rot. Bonds3

About 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one

1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one (PubChem CID 11956040) has the molecular formula C12H10F3N3O5 and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one
PubChem CID11956040
Molecular FormulaC12H10F3N3O5
Molecular Weight333.22 g/mol
Exact Mass333.06
IUPAC Name1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one
SMILESO=C1CCN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C12H10F3N3O5/c13-12(14,15)9-5-7(17(20)21)6-10(18(22)23)11(9)16-3-1-8(19)2-4-16/h5-6H,1-4H2
InChIKeyOWBBTFLYJUQOPV-UHFFFAOYSA-N
XLogP2.69
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one?
The IUPAC name of 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one (CID 11956040) is 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one.
What is the SMILES notation for 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one?
The canonical SMILES for 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one is O=C1CCN(c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one?
The InChIKey is OWBBTFLYJUQOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O5/c13-12(14,15)9-5-7(17(20)21)6-10(18(22)23)11(9)16-3-1-8(19)2-4-16/h5-6H,1-4H2.
What are the key properties of 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one?
1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one has a molecular weight of 333.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dinitro-6-(trifluoromethyl)phenyl]piperidin-4-one is sourced from PubChem (CID 11956040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).