ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate

C12H12F3NO3 — CID 63186715

IUPACethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3NO3/c1-3-19-12(18)6(2)16-11(17)7-4-8(13)10(15)9(14)5-7/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyNSVIJBSLISPSON-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate

ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate (PubChem CID 63186715) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
PubChem CID63186715
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Nameethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3NO3/c1-3-19-12(18)6(2)16-11(17)7-4-8(13)10(15)9(14)5-7/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyNSVIJBSLISPSON-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trifluoro-N-propan-2-ylbenzamide
CID 63187718
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
ethyl 2-[(5-fluoropyridine-3-carbonyl)amino]propanoate
CID 115694602
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate
CID 80717900
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512
4-amino-3,5-difluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 63185587
3-amino-N-(1-amino-1-oxopropan-2-yl)-5-fluoro-4-methylbenzamide
CID 60860693
ethyl 2-[(5-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 115298966
propyl 2-[(3-fluorobenzoyl)amino]propanoate
CID 6422568
propyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate (CID 63186715) is ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate?
The InChIKey is NSVIJBSLISPSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-3-19-12(18)6(2)16-11(17)7-4-8(13)10(15)9(14)5-7/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate?
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate has a molecular weight of 275.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate is sourced from PubChem (CID 63186715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).