2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H9F14NO3 — CID 91738821

IUPAC2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F14NO3/c1-2-27(5(28)7(13,14)9(17,18)11(21,22)23)3-4-30-6(29)8(15,16)10(19,20)12(24,25)26/h2-4H2,1H3
InChIKeyJYALDVRITXMSSX-UHFFFAOYSA-N
MW481.18 g/mol
LogP4.04
Rot. Bonds8

About 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91738821) has the molecular formula C12H9F14NO3 and a molecular weight of 481.18 g/mol. Its IUPAC name is 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91738821
Molecular FormulaC12H9F14NO3
Molecular Weight481.18 g/mol
Exact Mass481.04
IUPAC Name2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F14NO3/c1-2-27(5(28)7(13,14)9(17,18)11(21,22)23)3-4-30-6(29)8(15,16)10(19,20)12(24,25)26/h2-4H2,1H3
InChIKeyJYALDVRITXMSSX-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
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 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91738821) is 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JYALDVRITXMSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F14NO3/c1-2-27(5(28)7(13,14)9(17,18)11(21,22)23)3-4-30-6(29)8(15,16)10(19,20)12(24,25)26/h2-4H2,1H3.
What are the key properties of 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 481.18 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2,2,3,3,4,4,4-heptafluorobutanoyl)amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91738821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).