ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate

C12H16F7NO3 — CID 86238585

IUPACethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
SMILESCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C12H16F7NO3/c1-4-6(3)7(8(21)23-5-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22)
InChIKeyFXOBMWXZJDHCEN-UHFFFAOYSA-N
MW355.25 g/mol
LogP2.91
Rot. Bonds7

About ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate

ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate (PubChem CID 86238585) has the molecular formula C12H16F7NO3 and a molecular weight of 355.25 g/mol. Its IUPAC name is ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
PubChem CID86238585
Molecular FormulaC12H16F7NO3
Molecular Weight355.25 g/mol
Exact Mass355.10
IUPAC Nameethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
SMILESCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC
InChIInChI=1S/C12H16F7NO3/c1-4-6(3)7(8(21)23-5-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22)
InChIKeyFXOBMWXZJDHCEN-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The IUPAC name of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate (CID 86238585) is ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate.
What is the SMILES notation for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The canonical SMILES for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate is CCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)CC.
What is the InChIKey of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The InChIKey is FXOBMWXZJDHCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO3/c1-4-6(3)7(8(21)23-5-2)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22).
What are the key properties of ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate has a molecular weight of 355.25 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate is sourced from PubChem (CID 86238585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).