butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate

C12H20F3NO3 — CID 71381758

IUPACbutyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-2-3-9-19-10(17)7-5-4-6-8-16-11(18)12(13,14)15/h2-9H2,1H3,(H,16,18)
InChIKeyAROJEBKPICQYLT-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.57
Rot. Bonds9

About butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate

butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 71381758) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namebutyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID71381758
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Namebutyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-2-3-9-19-10(17)7-5-4-6-8-16-11(18)12(13,14)15/h2-9H2,1H3,(H,16,18)
InChIKeyAROJEBKPICQYLT-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 71381758) is butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCCOC(=O)CCCCCNC(=O)C(F)(F)F.
What is the InChIKey of butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is AROJEBKPICQYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-3-9-19-10(17)7-5-4-6-8-16-11(18)12(13,14)15/h2-9H2,1H3,(H,16,18).
What are the key properties of butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 283.29 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 71381758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).