octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate

C19H26F3NO3 — CID 91726391

IUPACoctyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3NO3/c1-2-3-4-5-6-7-13-26-17(24)11-12-23-18(25)15-9-8-10-16(14-15)19(20,21)22/h8-10,14H,2-7,11-13H2,1H3,(H,23,25)
InChIKeyVLOOGOLQQWVWSX-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.73
Rot. Bonds11

About octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate

octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726391) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameoctyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726391
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nameoctyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H26F3NO3/c1-2-3-4-5-6-7-13-26-17(24)11-12-23-18(25)15-9-8-10-16(14-15)19(20,21)22/h8-10,14H,2-7,11-13H2,1H3,(H,23,25)
InChIKeyVLOOGOLQQWVWSX-UHFFFAOYSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.73
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 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726391) is octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCOC(=O)CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is VLOOGOLQQWVWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-2-3-4-5-6-7-13-26-17(24)11-12-23-18(25)15-9-8-10-16(14-15)19(20,21)22/h8-10,14H,2-7,11-13H2,1H3,(H,23,25).
What are the key properties of octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate?
octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 373.42 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[[3-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).