heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C14H20F7NO3 — CID 91739905

IUPACheptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3/c1-2-3-4-5-6-9-25-10(23)7-8-22-11(24)12(15,16)13(17,18)14(19,20)21/h2-9H2,1H3,(H,22,24)
InChIKeyZBOYVKZCKRZEKQ-UHFFFAOYSA-N
MW383.30 g/mol
LogP3.84
Rot. Bonds11

About heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91739905) has the molecular formula C14H20F7NO3 and a molecular weight of 383.30 g/mol. Its IUPAC name is heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Nameheptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91739905
Molecular FormulaC14H20F7NO3
Molecular Weight383.30 g/mol
Exact Mass383.13
IUPAC Nameheptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H20F7NO3/c1-2-3-4-5-6-9-25-10(23)7-8-22-11(24)12(15,16)13(17,18)14(19,20)21/h2-9H2,1H3,(H,22,24)
InChIKeyZBOYVKZCKRZEKQ-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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 heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91739905) is heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is ZBOYVKZCKRZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F7NO3/c1-2-3-4-5-6-9-25-10(23)7-8-22-11(24)12(15,16)13(17,18)14(19,20)21/h2-9H2,1H3,(H,22,24).
What are the key properties of heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 383.30 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91739905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).