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

C10H12F7NO3 — CID 617675

IUPACpropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCOC(=O)C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F7NO3/c1-3-4-21-6(19)5(2)18-7(20)8(11,12)9(13,14)10(15,16)17/h5H,3-4H2,1-2H3,(H,18,20)
InChIKeyPSEQZAPIEHUYJS-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.28
Rot. Bonds6

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

propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 617675) has the molecular formula C10H12F7NO3 and a molecular weight of 327.20 g/mol. Its IUPAC name is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID617675
Molecular FormulaC10H12F7NO3
Molecular Weight327.20 g/mol
Exact Mass327.07
IUPAC Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCCOC(=O)C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F7NO3/c1-3-4-21-6(19)5(2)18-7(20)8(11,12)9(13,14)10(15,16)17/h5H,3-4H2,1-2H3,(H,18,20)
InChIKeyPSEQZAPIEHUYJS-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.28
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 propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 617675) is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCCOC(=O)C(C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is PSEQZAPIEHUYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F7NO3/c1-3-4-21-6(19)5(2)18-7(20)8(11,12)9(13,14)10(15,16)17/h5H,3-4H2,1-2H3,(H,18,20).
What are the key properties of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 327.20 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 617675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).