[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

C17H14F3NO4 — CID 2353376

IUPAC[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NCc1ccccc1
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)25-14-8-6-13(7-9-14)16(23)24-11-15(22)21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)
InChIKeyNPSQUFVXHICQQS-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.06
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate

[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (PubChem CID 2353376) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
PubChem CID2353376
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
SMILESO=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NCc1ccccc1
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)25-14-8-6-13(7-9-14)16(23)24-11-15(22)21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)
InChIKeyNPSQUFVXHICQQS-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(trifluoromethoxy)benzoate
CID 8661680
[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-(2-bromoanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2399946
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373516
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 9009322
[2-(benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate (CID 2353376) is [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
The InChIKey is NPSQUFVXHICQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-17(19,20)25-14-8-6-13(7-9-14)16(23)24-11-15(22)21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate?
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate has a molecular weight of 353.30 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 2353376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).