[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate

C19H14F3NO3 — CID 2460858

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)NCC(F)(F)F
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)11-23-16(24)10-26-18(25)17-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17/h1-9H,10-11H2,(H,23,24)
InChIKeyNKPRJXLGKMDJJU-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.83
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate (PubChem CID 2460858) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate
PubChem CID2460858
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)NCC(F)(F)F
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)11-23-16(24)10-26-18(25)17-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17/h1-9H,10-11H2,(H,23,24)
InChIKeyNKPRJXLGKMDJJU-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate (CID 2460858) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate is O=C(COC(=O)c1c2ccccc2cc2ccccc12)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate?
The InChIKey is NKPRJXLGKMDJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3/c20-19(21,22)11-23-16(24)10-26-18(25)17-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)17/h1-9H,10-11H2,(H,23,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] anthracene-9-carboxylate is sourced from PubChem (CID 2460858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).