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

C15H22F7NO3 — CID 624686

IUPAC3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C
InChIInChI=1S/C15H22F7NO3/c1-5-9(4)10(11(24)26-7-6-8(2)3)23-12(25)13(16,17)14(18,19)15(20,21)22/h8-10H,5-7H2,1-4H3,(H,23,25)
InChIKeyRIXPVXDZCWHBQF-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.94
Rot. Bonds9

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

3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate (PubChem CID 624686) has the molecular formula C15H22F7NO3 and a molecular weight of 397.33 g/mol. Its IUPAC name is 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate.

Molecular Properties

Compound Name3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
PubChem CID624686
Molecular FormulaC15H22F7NO3
Molecular Weight397.33 g/mol
Exact Mass397.15
IUPAC Name3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate
SMILESCCC(C)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C
InChIInChI=1S/C15H22F7NO3/c1-5-9(4)10(11(24)26-7-6-8(2)3)23-12(25)13(16,17)14(18,19)15(20,21)22/h8-10H,5-7H2,1-4H3,(H,23,25)
InChIKeyRIXPVXDZCWHBQF-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.94
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 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The IUPAC name of 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate (CID 624686) is 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate.
What is the SMILES notation for 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The canonical SMILES for 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate is CCC(C)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
The InChIKey is RIXPVXDZCWHBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F7NO3/c1-5-9(4)10(11(24)26-7-6-8(2)3)23-12(25)13(16,17)14(18,19)15(20,21)22/h8-10H,5-7H2,1-4H3,(H,23,25).
What are the key properties of 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate?
3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate has a molecular weight of 397.33 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylpentanoate is sourced from PubChem (CID 624686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).