[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate

C18H14F3NO5 — CID 71820680

IUPAC[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3NO5/c19-18(20,21)13-4-2-1-3-12(13)8-22-16(23)9-25-17(24)11-5-6-14-15(7-11)27-10-26-14/h1-7H,8-10H2,(H,22,23)
InChIKeyGZOZTMUDEIRPGI-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.91
Rot. Bonds5

About [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate

[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 71820680) has the molecular formula C18H14F3NO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID71820680
Molecular FormulaC18H14F3NO5
Molecular Weight381.31 g/mol
Exact Mass381.08
IUPAC Name[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3NO5/c19-18(20,21)13-4-2-1-3-12(13)8-22-16(23)9-25-17(24)11-5-6-14-15(7-11)27-10-26-14/h1-7H,8-10H2,(H,22,23)
InChIKeyGZOZTMUDEIRPGI-UHFFFAOYSA-N
XLogP2.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 71820618
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584348
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-(2-bromoanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2355342
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate (CID 71820680) is [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is GZOZTMUDEIRPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO5/c19-18(20,21)13-4-2-1-3-12(13)8-22-16(23)9-25-17(24)11-5-6-14-15(7-11)27-10-26-14/h1-7H,8-10H2,(H,22,23).
What are the key properties of [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate?
[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 381.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 71820680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).