2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate

C11H10F3NO3 — CID 23274875

IUPAC2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate
SMILESO=C(OCCNC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)10(17)15-6-7-18-9(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,17)
InChIKeyYYRQOMITIXOPNO-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.52
Rot. Bonds4

About 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate

2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate (PubChem CID 23274875) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate
PubChem CID23274875
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate
SMILESO=C(OCCNC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)10(17)15-6-7-18-9(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,17)
InChIKeyYYRQOMITIXOPNO-UHFFFAOYSA-N
XLogP1.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Meprylcaine
CID 4065
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
2-benzamidoethyl Benzoate
CID 5131781
2-Dimethylaminoethyl benzoate
CID 75158
Benzoic acid, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 197768
Benzoylcholine
CID 16632
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Ethylamino)-2-oxoethyl] 3-bromobenzoate
CID 2398852
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
CID 2445929
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate (CID 23274875) is 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate is O=C(OCCNC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate?
The InChIKey is YYRQOMITIXOPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)10(17)15-6-7-18-9(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,17).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate?
2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate has a molecular weight of 261.20 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]ethyl benzoate is sourced from PubChem (CID 23274875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).