butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate

C13H18F7NO3 — CID 86238635

IUPACbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
SMILESCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C13H18F7NO3/c1-4-5-6-24-9(22)8(7(2)3)21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,4-6H2,1-3H3,(H,21,23)
InChIKeyAOFDHKDMSRIGGQ-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.30
Rot. Bonds8

About butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate

butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate (PubChem CID 86238635) has the molecular formula C13H18F7NO3 and a molecular weight of 369.28 g/mol. Its IUPAC name is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
PubChem CID86238635
Molecular FormulaC13H18F7NO3
Molecular Weight369.28 g/mol
Exact Mass369.12
IUPAC Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
SMILESCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C13H18F7NO3/c1-4-5-6-24-9(22)8(7(2)3)21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,4-6H2,1-3H3,(H,21,23)
InChIKeyAOFDHKDMSRIGGQ-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The IUPAC name of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate (CID 86238635) is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate.
What is the SMILES notation for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The canonical SMILES for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate is CCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The InChIKey is AOFDHKDMSRIGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F7NO3/c1-4-5-6-24-9(22)8(7(2)3)21-10(23)11(14,15)12(16,17)13(18,19)20/h7-8H,4-6H2,1-3H3,(H,21,23).
What are the key properties of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate has a molecular weight of 369.28 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate is sourced from PubChem (CID 86238635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).