hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

C12H18F5NO3 — CID 91735319

IUPAChexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-2-3-4-5-8-21-9(19)6-7-18-10(20)11(13,14)12(15,16)17/h2-8H2,1H3,(H,18,20)
InChIKeyCPXNIJLLOKWCQL-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.81
Rot. Bonds9

About hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate

hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (PubChem CID 91735319) has the molecular formula C12H18F5NO3 and a molecular weight of 319.27 g/mol. Its IUPAC name is hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.

Molecular Properties

Compound Namehexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
PubChem CID91735319
Molecular FormulaC12H18F5NO3
Molecular Weight319.27 g/mol
Exact Mass319.12
IUPAC Namehexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate
SMILESCCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H18F5NO3/c1-2-3-4-5-8-21-9(19)6-7-18-10(20)11(13,14)12(15,16)17/h2-8H2,1H3,(H,18,20)
InChIKeyCPXNIJLLOKWCQL-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.81
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'}

Analyze hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate 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 hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The IUPAC name of hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate (CID 91735319) is hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate.
What is the SMILES notation for hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The canonical SMILES for hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is CCCCCCOC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
The InChIKey is CPXNIJLLOKWCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NO3/c1-2-3-4-5-8-21-9(19)6-7-18-10(20)11(13,14)12(15,16)17/h2-8H2,1H3,(H,18,20).
What are the key properties of hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate?
hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate has a molecular weight of 319.27 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(2,2,3,3,3-pentafluoropropanoylamino)propanoate is sourced from PubChem (CID 91735319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).