ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate

C15H18F3NO3 — CID 134008850

IUPACethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3/c1-2-22-14(21)4-3-9-19-13(20)10-11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyWMRUJDXDWYLSKA-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.71
Rot. Bonds7

About ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate

ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate (PubChem CID 134008850) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
PubChem CID134008850
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Nameethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO3/c1-2-22-14(21)4-3-9-19-13(20)10-11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10H2,1H3,(H,19,20)
InChIKeyWMRUJDXDWYLSKA-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.71
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-[(2-pyridin-4-ylacetyl)amino]butanoate
CID 64580309
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111299575
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
N-[3-(methylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62115395
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
N-(3-propan-2-yloxypropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 47015106
ethyl 4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]butanoate
CID 60645837
ethyl 4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]butanoate
CID 37259431
N-(3-aminobutyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119497448
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 50851083
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate (CID 134008850) is ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate?
The InChIKey is WMRUJDXDWYLSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-2-22-14(21)4-3-9-19-13(20)10-11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10H2,1H3,(H,19,20).
What are the key properties of ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate?
ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate has a molecular weight of 317.31 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]butanoate is sourced from PubChem (CID 134008850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).