6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate

C10H13F6NO3 — CID 91712826

IUPAC6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate
SMILESO=C(NCCCCCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO3/c11-9(12,13)7(18)17-5-3-1-2-4-6-20-8(19)10(14,15)16/h1-6H2,(H,17,18)
InChIKeyRJZPKKUQEKOKLE-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.33
Rot. Bonds7

About 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate

6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate (PubChem CID 91712826) has the molecular formula C10H13F6NO3 and a molecular weight of 309.21 g/mol. Its IUPAC name is 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate
PubChem CID91712826
Molecular FormulaC10H13F6NO3
Molecular Weight309.21 g/mol
Exact Mass309.08
IUPAC Name6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate
SMILESO=C(NCCCCCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO3/c11-9(12,13)7(18)17-5-3-1-2-4-6-20-8(19)10(14,15)16/h1-6H2,(H,17,18)
InChIKeyRJZPKKUQEKOKLE-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.33
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 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate?
The IUPAC name of 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate (CID 91712826) is 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate?
The canonical SMILES for 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate is O=C(NCCCCCCOC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate?
The InChIKey is RJZPKKUQEKOKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO3/c11-9(12,13)7(18)17-5-3-1-2-4-6-20-8(19)10(14,15)16/h1-6H2,(H,17,18).
What are the key properties of 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate?
6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate has a molecular weight of 309.21 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2,2-trifluoroacetyl)amino]hexyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91712826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).