[2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

C17H14F3NO3 — CID 4193806

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)14-8-4-7-13(9-14)16(23)24-11-15(22)21-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,22)
InChIKeyZEADHJZXULIPQZ-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.18
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 4193806) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID4193806
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)14-8-4-7-13(9-14)16(23)24-11-15(22)21-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,22)
InChIKeyZEADHJZXULIPQZ-UHFFFAOYSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 4193806) is [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is O=C(COC(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is ZEADHJZXULIPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)14-8-4-7-13(9-14)16(23)24-11-15(22)21-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,21,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 337.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 4193806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).