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

C12H16F7NO3 — CID 622604

IUPACpropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
SMILESCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H16F7NO3/c1-4-5-23-8(21)7(6(2)3)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22)
InChIKeyWSTNRUHXTIIYGL-UHFFFAOYSA-N
MW355.25 g/mol
LogP2.91
Rot. Bonds7

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

propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate (PubChem CID 622604) has the molecular formula C12H16F7NO3 and a molecular weight of 355.25 g/mol. Its IUPAC name is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
PubChem CID622604
Molecular FormulaC12H16F7NO3
Molecular Weight355.25 g/mol
Exact Mass355.10
IUPAC Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
SMILESCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H16F7NO3/c1-4-5-23-8(21)7(6(2)3)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22)
InChIKeyWSTNRUHXTIIYGL-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate (CID 622604) is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate.
What is the SMILES notation for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The canonical SMILES for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate is CCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
The InChIKey is WSTNRUHXTIIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7NO3/c1-4-5-23-8(21)7(6(2)3)20-9(22)10(13,14)11(15,16)12(17,18)19/h6-7H,4-5H2,1-3H3,(H,20,22).
What are the key properties of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate?
propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate has a molecular weight of 355.25 g/mol, XLogP of 2.91, 7 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)-3-methylbutanoate is sourced from PubChem (CID 622604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).