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

C16H16F7NO3 — CID 562775

IUPACpropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
SMILESCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F7NO3/c1-2-8-27-12(25)11(9-10-6-4-3-5-7-10)24-13(26)14(17,18)15(19,20)16(21,22)23/h3-7,11H,2,8-9H2,1H3,(H,24,26)
InChIKeyBENJCXJHHRAYLJ-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.50
Rot. Bonds8

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

propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate (PubChem CID 562775) has the molecular formula C16H16F7NO3 and a molecular weight of 403.29 g/mol. Its IUPAC name is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
PubChem CID562775
Molecular FormulaC16H16F7NO3
Molecular Weight403.29 g/mol
Exact Mass403.10
IUPAC Namepropyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate
SMILESCCCOC(=O)C(Cc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H16F7NO3/c1-2-8-27-12(25)11(9-10-6-4-3-5-7-10)24-13(26)14(17,18)15(19,20)16(21,22)23/h3-7,11H,2,8-9H2,1H3,(H,24,26)
InChIKeyBENJCXJHHRAYLJ-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.50
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-phenylpropanoate 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-phenylpropanoate?
The IUPAC name of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate (CID 562775) is propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate.
What is the SMILES notation for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
The canonical SMILES for propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate is CCCOC(=O)C(Cc1ccccc1)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)-3-phenylpropanoate?
The InChIKey is BENJCXJHHRAYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F7NO3/c1-2-8-27-12(25)11(9-10-6-4-3-5-7-10)24-13(26)14(17,18)15(19,20)16(21,22)23/h3-7,11H,2,8-9H2,1H3,(H,24,26).
What are the key properties of propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate?
propyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-phenylpropanoate has a molecular weight of 403.29 g/mol, XLogP of 3.50, 8 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-phenylpropanoate is sourced from PubChem (CID 562775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).