undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

C15H26F3NO3 — CID 91693601

IUPACundecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C15H26F3NO3/c1-2-3-4-5-6-7-8-9-10-11-22-13(20)12-19-14(21)15(16,17)18/h2-12H2,1H3,(H,19,21)
InChIKeyBRSIUUBSEKDDOY-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.74
Rot. Bonds12

About undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate

undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 91693601) has the molecular formula C15H26F3NO3 and a molecular weight of 325.37 g/mol. Its IUPAC name is undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nameundecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID91693601
Molecular FormulaC15H26F3NO3
Molecular Weight325.37 g/mol
Exact Mass325.19
IUPAC Nameundecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F
InChIInChI=1S/C15H26F3NO3/c1-2-3-4-5-6-7-8-9-10-11-22-13(20)12-19-14(21)15(16,17)18/h2-12H2,1H3,(H,19,21)
InChIKeyBRSIUUBSEKDDOY-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-(ethoxycarbonylamino)acetate
CID 6421848
tridecyl 2-(ethoxycarbonylamino)acetate
CID 6421885
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324
CID 156540534
CID 156540534
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
octyl 2,2,2-trifluoroacetate
CID 520219
(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid
CID 88742444
dioctyl propanedioate;titanium
CID 174779164

Frequently Asked Questions

What is the IUPAC name of undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 91693601) is undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is CCCCCCCCCCCOC(=O)CNC(=O)C(F)(F)F.
What is the InChIKey of undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is BRSIUUBSEKDDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO3/c1-2-3-4-5-6-7-8-9-10-11-22-13(20)12-19-14(21)15(16,17)18/h2-12H2,1H3,(H,19,21).
What are the key properties of undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate?
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 325.37 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 91693601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).