pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate

C22H36F7NO3 — CID 91737662

IUPACpentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H36F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-18(31)17-30(2)19(32)20(23,24)21(25,26)22(27,28)29/h3-17H2,1-2H3
InChIKeyDYGVBQDDLBWYDB-UHFFFAOYSA-N
MW495.52 g/mol
LogP6.91
Rot. Bonds18

About pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate

pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (PubChem CID 91737662) has the molecular formula C22H36F7NO3 and a molecular weight of 495.52 g/mol. Its IUPAC name is pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.

Molecular Properties

Compound Namepentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
PubChem CID91737662
Molecular FormulaC22H36F7NO3
Molecular Weight495.52 g/mol
Exact Mass495.26
IUPAC Namepentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H36F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-18(31)17-30(2)19(32)20(23,24)21(25,26)22(27,28)29/h3-17H2,1-2H3
InChIKeyDYGVBQDDLBWYDB-UHFFFAOYSA-N
XLogP6.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.91
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 pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The IUPAC name of pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate (CID 91737662) is pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate.
What is the SMILES notation for pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The canonical SMILES for pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is CCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
The InChIKey is DYGVBQDDLBWYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F7NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-18(31)17-30(2)19(32)20(23,24)21(25,26)22(27,28)29/h3-17H2,1-2H3.
What are the key properties of pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate?
pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate has a molecular weight of 495.52 g/mol, XLogP of 6.91, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]acetate is sourced from PubChem (CID 91737662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).