2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate

C18H11F8NO3 — CID 70689100

IUPAC2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate
SMILESO=C(NCCOC(=O)c1cc(F)cc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F8NO3/c19-13-5-9(3-11(7-13)17(21,22)23)15(28)27-1-2-30-16(29)10-4-12(18(24,25)26)8-14(20)6-10/h3-8H,1-2H2,(H,27,28)
InChIKeyHULFGIIWPGSVFE-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.59
Rot. Bonds5

About 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate

2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 70689100) has the molecular formula C18H11F8NO3 and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate
PubChem CID70689100
Molecular FormulaC18H11F8NO3
Molecular Weight441.27 g/mol
Exact Mass441.06
IUPAC Name2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate
SMILESO=C(NCCOC(=O)c1cc(F)cc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F8NO3/c19-13-5-9(3-11(7-13)17(21,22)23)15(28)27-1-2-30-16(29)10-4-12(18(24,25)26)8-14(20)6-10/h3-8H,1-2H2,(H,27,28)
InChIKeyHULFGIIWPGSVFE-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.59
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 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate (CID 70689100) is 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate is O=C(NCCOC(=O)c1cc(F)cc(C(F)(F)F)c1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is HULFGIIWPGSVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F8NO3/c19-13-5-9(3-11(7-13)17(21,22)23)15(28)27-1-2-30-16(29)10-4-12(18(24,25)26)8-14(20)6-10/h3-8H,1-2H2,(H,27,28).
What are the key properties of 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate?
2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 441.27 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 70689100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).