1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C13H12F3N3O6 — CID 2774297

IUPAC1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H12F3N3O6/c14-13(15,16)8-5-9(18(22)23)11(10(6-8)19(24)25)17-3-1-7(2-4-17)12(20)21/h5-7H,1-4H2,(H,20,21)
InChIKeyMTADAWJHMIIAAP-UHFFFAOYSA-N
MW363.25 g/mol
LogP2.82
Rot. Bonds4

About 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 2774297) has the molecular formula C13H12F3N3O6 and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID2774297
Molecular FormulaC13H12F3N3O6
Molecular Weight363.25 g/mol
Exact Mass363.07
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H12F3N3O6/c14-13(15,16)8-5-9(18(22)23)11(10(6-8)19(24)25)17-3-1-7(2-4-17)12(20)21/h5-7H,1-4H2,(H,20,21)
InChIKeyMTADAWJHMIIAAP-UHFFFAOYSA-N
XLogP2.82
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 2774297) is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is MTADAWJHMIIAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O6/c14-13(15,16)8-5-9(18(22)23)11(10(6-8)19(24)25)17-3-1-7(2-4-17)12(20)21/h5-7H,1-4H2,(H,20,21).
What are the key properties of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 363.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2774297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).