ethyl 2-[benzyl(trifluoromethyl)amino]acetate

C12H14F3NO2 — CID 132585884

IUPACethyl 2-[benzyl(trifluoromethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)9-16(12(13,14)15)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyFZFQAKSPCLEMNJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-[benzyl(trifluoromethyl)amino]acetate

ethyl 2-[benzyl(trifluoromethyl)amino]acetate (PubChem CID 132585884) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 2-[benzyl(trifluoromethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl(trifluoromethyl)amino]acetate
PubChem CID132585884
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nameethyl 2-[benzyl(trifluoromethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-2-18-11(17)9-16(12(13,14)15)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyFZFQAKSPCLEMNJ-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(trifluoromethyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl(trifluoromethyl)amino]acetate (CID 132585884) is ethyl 2-[benzyl(trifluoromethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl(trifluoromethyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl(trifluoromethyl)amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[benzyl(trifluoromethyl)amino]acetate?
The InChIKey is FZFQAKSPCLEMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-18-11(17)9-16(12(13,14)15)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[benzyl(trifluoromethyl)amino]acetate?
ethyl 2-[benzyl(trifluoromethyl)amino]acetate has a molecular weight of 261.24 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(trifluoromethyl)amino]acetate is sourced from PubChem (CID 132585884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).