octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate

C20H25F6NO3 — CID 91737871

IUPACoctyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C20H25F6NO3/c1-3-4-5-6-7-8-11-30-18(29)13(2)27-17(28)15-12-14(19(21,22)23)9-10-16(15)20(24,25)26/h9-10,12-13H,3-8,11H2,1-2H3,(H,27,28)
InChIKeyLESOGZVKAKFFCK-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.75
Rot. Bonds10

About octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate

octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91737871) has the molecular formula C20H25F6NO3 and a molecular weight of 441.41 g/mol. Its IUPAC name is octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameoctyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91737871
Molecular FormulaC20H25F6NO3
Molecular Weight441.41 g/mol
Exact Mass441.17
IUPAC Nameoctyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C20H25F6NO3/c1-3-4-5-6-7-8-11-30-18(29)13(2)27-17(28)15-12-14(19(21,22)23)9-10-16(15)20(24,25)26/h9-10,12-13H,3-8,11H2,1-2H3,(H,27,28)
InChIKeyLESOGZVKAKFFCK-UHFFFAOYSA-N
XLogP5.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate (CID 91737871) is octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is LESOGZVKAKFFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F6NO3/c1-3-4-5-6-7-8-11-30-18(29)13(2)27-17(28)15-12-14(19(21,22)23)9-10-16(15)20(24,25)26/h9-10,12-13H,3-8,11H2,1-2H3,(H,27,28).
What are the key properties of octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 441.41 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91737871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).