[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate

C14H10F3NO5 — CID 2645963

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2ccccc2o1)NCC(F)(F)F
InChIInChI=1S/C14H10F3NO5/c15-14(16,17)7-18-12(20)6-22-13(21)11-5-9(19)8-3-1-2-4-10(8)23-11/h1-5H,6-7H2,(H,18,20)
InChIKeyNKUBMIADSWLKEM-UHFFFAOYSA-N
MW329.23 g/mol
LogP1.63
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate (PubChem CID 2645963) has the molecular formula C14H10F3NO5 and a molecular weight of 329.23 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate
PubChem CID2645963
Molecular FormulaC14H10F3NO5
Molecular Weight329.23 g/mol
Exact Mass329.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2ccccc2o1)NCC(F)(F)F
InChIInChI=1S/C14H10F3NO5/c15-14(16,17)7-18-12(20)6-22-13(21)11-5-9(19)8-3-1-2-4-10(8)23-11/h1-5H,6-7H2,(H,18,20)
InChIKeyNKUBMIADSWLKEM-UHFFFAOYSA-N
XLogP1.63
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-oxochromene-2-carboxylate
CID 2590919
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080377
[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2432321
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7968395
[2-[[(2R)-2-ethylhexyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080327
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590864
2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
CID 901150
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080390
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2379895
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590779
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080174
[2-(azepan-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2433745

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate (CID 2645963) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate is O=C(COC(=O)c1cc(=O)c2ccccc2o1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate?
The InChIKey is NKUBMIADSWLKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO5/c15-14(16,17)7-18-12(20)6-22-13(21)11-5-9(19)8-3-1-2-4-10(8)23-11/h1-5H,6-7H2,(H,18,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate has a molecular weight of 329.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 2645963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).