methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate

C12H20F3NO4 — CID 43423874

IUPACmethyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-19-11(18)5-3-2-4-7-16-10(17)6-8-20-9-12(13,14)15/h2-9H2,1H3,(H,16,17)
InChIKeyXENHBDIXAWUMTB-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.80
Rot. Bonds10

About methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate

methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate (PubChem CID 43423874) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate
PubChem CID43423874
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Namemethyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-19-11(18)5-3-2-4-7-16-10(17)6-8-20-9-12(13,14)15/h2-9H2,1H3,(H,16,17)
InChIKeyXENHBDIXAWUMTB-UHFFFAOYSA-N
XLogP1.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate?
The IUPAC name of methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate (CID 43423874) is methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate?
The canonical SMILES for methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCOCC(F)(F)F.
What is the InChIKey of methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate?
The InChIKey is XENHBDIXAWUMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-19-11(18)5-3-2-4-7-16-10(17)6-8-20-9-12(13,14)15/h2-9H2,1H3,(H,16,17).
What are the key properties of methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate?
methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate has a molecular weight of 299.29 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoate is sourced from PubChem (CID 43423874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).