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

C14H20F7NO3 — CID 91747293

IUPACbutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
SMILESCCCCOC(=O)C(CCCC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3/c1-3-5-7-9(10(23)25-8-6-4-2)22-11(24)12(15,16)13(17,18)14(19,20)21/h9H,3-8H2,1-2H3,(H,22,24)
InChIKeyOYYCGKXTWHKDDJ-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.84
Rot. Bonds10

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

butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate (PubChem CID 91747293) has the molecular formula C14H20F7NO3 and a molecular weight of 383.30 g/mol. Its IUPAC name is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate.

Molecular Properties

Compound Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
PubChem CID91747293
Molecular FormulaC14H20F7NO3
Molecular Weight383.30 g/mol
Exact Mass383.13
IUPAC Namebutyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate
SMILESCCCCOC(=O)C(CCCC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3/c1-3-5-7-9(10(23)25-8-6-4-2)22-11(24)12(15,16)13(17,18)14(19,20)21/h9H,3-8H2,1-2H3,(H,22,24)
InChIKeyOYYCGKXTWHKDDJ-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 53.84
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)hexanoate?
The IUPAC name of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate (CID 91747293) is butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate.
What is the SMILES notation for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The canonical SMILES for butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate is CCCCOC(=O)C(CCCC)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
The InChIKey is OYYCGKXTWHKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F7NO3/c1-3-5-7-9(10(23)25-8-6-4-2)22-11(24)12(15,16)13(17,18)14(19,20)21/h9H,3-8H2,1-2H3,(H,22,24).
What are the key properties of butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate?
butyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanoate has a molecular weight of 383.30 g/mol, XLogP of 3.84, 10 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)hexanoate is sourced from PubChem (CID 91747293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).