(2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate

C12H11F3NO3- — CID 175870915

IUPAC(2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate
SMILESO=C(Oc1c(F)cc(F)cc1F)C1CCN([O-])CC1
InChIInChI=1S/C12H11F3NO3/c13-8-5-9(14)11(10(15)6-8)19-12(17)7-1-3-16(18)4-2-7/h5-7H,1-4H2/q-1
InChIKeyLNWAKCXLISUNOO-UHFFFAOYSA-N
MW274.22 g/mol
LogP2.22
Rot. Bonds2

About (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate

(2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate (PubChem CID 175870915) has the molecular formula C12H11F3NO3- and a molecular weight of 274.22 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate
PubChem CID175870915
Molecular FormulaC12H11F3NO3-
Molecular Weight274.22 g/mol
Exact Mass274.07
IUPAC Name(2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate
SMILESO=C(Oc1c(F)cc(F)cc1F)C1CCN([O-])CC1
InChIInChI=1S/C12H11F3NO3/c13-8-5-9(14)11(10(15)6-8)19-12(17)7-1-3-16(18)4-2-7/h5-7H,1-4H2/q-1
InChIKeyLNWAKCXLISUNOO-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate?
The IUPAC name of (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate (CID 175870915) is (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate.
What is the SMILES notation for (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate?
The canonical SMILES for (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate is O=C(Oc1c(F)cc(F)cc1F)C1CCN([O-])CC1.
What is the InChIKey of (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate?
The InChIKey is LNWAKCXLISUNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3NO3/c13-8-5-9(14)11(10(15)6-8)19-12(17)7-1-3-16(18)4-2-7/h5-7H,1-4H2/q-1.
What are the key properties of (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate?
(2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate has a molecular weight of 274.22 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluorophenyl) 1-oxidopiperidine-4-carboxylate is sourced from PubChem (CID 175870915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).