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

C19H25F4NO3 — CID 91737212

IUPACoctyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C19H25F4NO3/c1-3-4-5-6-7-8-11-27-18(26)13(2)24-17(25)15-12-14(19(21,22)23)9-10-16(15)20/h9-10,12-13H,3-8,11H2,1-2H3,(H,24,25)
InChIKeyBRRJLEPSTFDNBM-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.87
Rot. Bonds10

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

octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91737212) has the molecular formula C19H25F4NO3 and a molecular weight of 391.41 g/mol. Its IUPAC name is octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameoctyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91737212
Molecular FormulaC19H25F4NO3
Molecular Weight391.41 g/mol
Exact Mass391.18
IUPAC Nameoctyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C19H25F4NO3/c1-3-4-5-6-7-8-11-27-18(26)13(2)24-17(25)15-12-14(19(21,22)23)9-10-16(15)20/h9-10,12-13H,3-8,11H2,1-2H3,(H,24,25)
InChIKeyBRRJLEPSTFDNBM-UHFFFAOYSA-N
XLogP4.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.87
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

Npc171139
CID 9832120
Aurantiamide Acetate
CID 10026486
Glycine, N-(2-fluorobenzoyl)-, methyl ester
CID 531413
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
l-Alanine, N-(4-fluorobenzoyl)-, methyl ester
CID 531396
N-benzoyl-phenylalanine methyl ester
CID 569674
Glycine, N-(4-fluorobenzoyl)-, methyl ester
CID 531397
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2438194
[2-(cyclopropylamino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9502237
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
Cyanomethyl 2-benzamidopropanoate
CID 21323655

Frequently Asked Questions

What is the IUPAC name of octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate (CID 91737212) is octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is BRRJLEPSTFDNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4NO3/c1-3-4-5-6-7-8-11-27-18(26)13(2)24-17(25)15-12-14(19(21,22)23)9-10-16(15)20/h9-10,12-13H,3-8,11H2,1-2H3,(H,24,25).
What are the key properties of octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate?
octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 391.41 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91737212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).