pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

C21H36F5NO3 — CID 91730567

IUPACpentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H36F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-18(28)17-27(2)19(29)20(22,23)21(24,25)26/h3-17H2,1-2H3
InChIKeyXRSLUJIZFJOUJH-UHFFFAOYSA-N
MW445.51 g/mol
LogP6.28
Rot. Bonds17

About pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate

pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91730567) has the molecular formula C21H36F5NO3 and a molecular weight of 445.51 g/mol. Its IUPAC name is pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Namepentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91730567
Molecular FormulaC21H36F5NO3
Molecular Weight445.51 g/mol
Exact Mass445.26
IUPAC Namepentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H36F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-18(28)17-27(2)19(29)20(22,23)21(24,25)26/h3-17H2,1-2H3
InChIKeyXRSLUJIZFJOUJH-UHFFFAOYSA-N
XLogP6.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
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 pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate 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 pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91730567) is pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is XRSLUJIZFJOUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-18(28)17-27(2)19(29)20(22,23)21(24,25)26/h3-17H2,1-2H3.
What are the key properties of pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 445.51 g/mol, XLogP of 6.28, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91730567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).