ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate

C13H14F3NO3 — CID 65100634

IUPACethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO3/c1-2-20-11(18)4-3-5-17-13(19)12-9(15)6-8(14)7-10(12)16/h6-7H,2-5H2,1H3,(H,17,19)
InChIKeyYQNNDZORXJXSSR-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.18
Rot. Bonds6

About ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate

ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate (PubChem CID 65100634) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate
PubChem CID65100634
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Nameethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H14F3NO3/c1-2-20-11(18)4-3-5-17-13(19)12-9(15)6-8(14)7-10(12)16/h6-7H,2-5H2,1H3,(H,17,19)
InChIKeyYQNNDZORXJXSSR-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.18
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

ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
2,4,6-trifluoro-N-propylbenzamide
CID 65100176
ethyl 4-[(5-fluoropyridine-3-carbonyl)amino]butanoate
CID 115694518
N-(6-bromohexyl)-2,4,6-trifluorobenzamide
CID 107847891
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
N-(3-aminobutyl)-2,4,6-trifluorobenzamide;hydrochloride
CID 119497329
2,4,6-trifluoro-N-(3-sulfamoylpropyl)benzamide
CID 65100894
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate (CID 65100634) is ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate?
The InChIKey is YQNNDZORXJXSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-2-20-11(18)4-3-5-17-13(19)12-9(15)6-8(14)7-10(12)16/h6-7H,2-5H2,1H3,(H,17,19).
What are the key properties of ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate?
ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate has a molecular weight of 289.25 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate is sourced from PubChem (CID 65100634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).