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

C15H22F7NO3 — CID 624685

IUPAC3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
SMILESCCCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C
InChIInChI=1S/C15H22F7NO3/c1-4-5-6-10(11(24)26-8-7-9(2)3)23-12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3,(H,23,25)
InChIKeyMSEJXKBZAISWFZ-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.08
Rot. Bonds10

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

3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate (PubChem CID 624685) 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)hexanoate.

Molecular Properties

Compound Name3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
PubChem CID624685
Molecular FormulaC15H22F7NO3
Molecular Weight397.33 g/mol
Exact Mass397.15
IUPAC Name3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
SMILESCCCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(C)C
InChIInChI=1S/C15H22F7NO3/c1-4-5-6-10(11(24)26-8-7-9(2)3)23-12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3,(H,23,25)
InChIKeyMSEJXKBZAISWFZ-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.08
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)hexanoate?
The IUPAC name of 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate (CID 624685) is 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate.
What is the SMILES notation for 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The canonical SMILES for 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate is CCCCC(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)hexanoate?
The InChIKey is MSEJXKBZAISWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F7NO3/c1-4-5-6-10(11(24)26-8-7-9(2)3)23-12(25)13(16,17)14(18,19)15(20,21)22/h9-10H,4-8H2,1-3H3,(H,23,25).
What are the key properties of 3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
3-methylbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate has a molecular weight of 397.33 g/mol, XLogP of 4.08, 10 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)hexanoate is sourced from PubChem (CID 624685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).