dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate

C17H30F3NO3 — CID 91716825

IUPACdodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C17H30F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-24-15(22)14-21(2)16(23)17(18,19)20/h3-14H2,1-2H3
InChIKeyZJNSZYVUWLAOCT-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.47
Rot. Bonds13

About dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate

dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 91716825) has the molecular formula C17H30F3NO3 and a molecular weight of 353.43 g/mol. Its IUPAC name is dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namedodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID91716825
Molecular FormulaC17H30F3NO3
Molecular Weight353.43 g/mol
Exact Mass353.22
IUPAC Namedodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C17H30F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-24-15(22)14-21(2)16(23)17(18,19)20/h3-14H2,1-2H3
InChIKeyZJNSZYVUWLAOCT-UHFFFAOYSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (diethylamino)oxo-, octyl ester
CID 3042718
Acetic acid, (diethylamino)oxo-, nonyl ester
CID 3042719
Sarcosine, n-pentafluoropropionyl-, heptyl ester
CID 91730488
Sarcosine, n-pentafluoropropionyl-, hexyl ester
CID 91730511
Sarcosine, n-pentafluoropropionyl-, tetradecyl ester
CID 91730565
Sarcosine, n-pentafluoropropionyl-, dodecyl ester
CID 91730566
Sarcosine, n-pentafluoropropionyl-, pentadecyl ester
CID 91730567
Sarcosine, n-pentafluoropropionyl-, hexadecyl ester
CID 91730571
Sarcosine, n-pentafluoropropionyl-, heptadecyl ester
CID 91730572
Sarcosine, n-pentafluoropropionyl-, octadecyl ester
CID 91730573
Sarcosine, n-heptafluorobutyryl-, heptyl ester
CID 91737551
Sarcosine, n-heptafluorobutyryl-, pentadecyl ester
CID 91737662

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 91716825) is dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is CCCCCCCCCCCCOC(=O)CN(C)C(=O)C(F)(F)F.
What is the InChIKey of dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is ZJNSZYVUWLAOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3NO3/c1-3-4-5-6-7-8-9-10-11-12-13-24-15(22)14-21(2)16(23)17(18,19)20/h3-14H2,1-2H3.
What are the key properties of dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 353.43 g/mol, XLogP of 4.47, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 91716825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).