ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate

C16H10F13NO3 — CID 5086660

IUPACethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F13NO3/c1-2-33-9(31)7-5-3-4-6-8(7)30-10(32)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,2H2,1H3,(H,30,32)
InChIKeyCJBRMOHJHJKIJB-UHFFFAOYSA-N
MW511.23 g/mol
LogP5.54
Rot. Bonds8

About ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate

ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate (PubChem CID 5086660) has the molecular formula C16H10F13NO3 and a molecular weight of 511.23 g/mol. Its IUPAC name is ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate
PubChem CID5086660
Molecular FormulaC16H10F13NO3
Molecular Weight511.23 g/mol
Exact Mass511.05
IUPAC Nameethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H10F13NO3/c1-2-33-9(31)7-5-3-4-6-8(7)30-10(32)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,2H2,1H3,(H,30,32)
InChIKeyCJBRMOHJHJKIJB-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.23
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate with MolForge

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Related Compounds

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ethyl 2-(propanoylamino)benzoate
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ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
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CID 5203478
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967621
ethyl 2-[[2-(4-methoxyphenyl)-2-methylpropanoyl]amino]benzoate
CID 113197630
N-(2-acetamidophenyl)-2,2,3,3,4,4,4-heptafluorobutanamide
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1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
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CID 108500401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate?
The IUPAC name of ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate (CID 5086660) is ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate.
What is the SMILES notation for ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate?
The canonical SMILES for ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate is CCOC(=O)c1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate?
The InChIKey is CJBRMOHJHJKIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F13NO3/c1-2-33-9(31)7-5-3-4-6-8(7)30-10(32)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6H,2H2,1H3,(H,30,32).
What are the key properties of ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate?
ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate has a molecular weight of 511.23 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate is sourced from PubChem (CID 5086660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).