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

C22H38F5NO3 — CID 91730571

IUPAChexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H38F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-19(29)18-28(2)20(30)21(23,24)22(25,26)27/h3-18H2,1-2H3
InChIKeyGSGCQKPYPJZCRY-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.67
Rot. Bonds18

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

hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (PubChem CID 91730571) has the molecular formula C22H38F5NO3 and a molecular weight of 459.54 g/mol. Its IUPAC name is hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.

Molecular Properties

Compound Namehexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
PubChem CID91730571
Molecular FormulaC22H38F5NO3
Molecular Weight459.54 g/mol
Exact Mass459.28
IUPAC Namehexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H38F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-19(29)18-28(2)20(30)21(23,24)22(25,26)27/h3-18H2,1-2H3
InChIKeyGSGCQKPYPJZCRY-UHFFFAOYSA-N
XLogP6.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.67
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'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The IUPAC name of hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate (CID 91730571) is hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate.
What is the SMILES notation for hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The canonical SMILES for hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is CCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
The InChIKey is GSGCQKPYPJZCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F5NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-19(29)18-28(2)20(30)21(23,24)22(25,26)27/h3-18H2,1-2H3.
What are the key properties of hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate?
hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate has a molecular weight of 459.54 g/mol, XLogP of 6.67, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetate is sourced from PubChem (CID 91730571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).