4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate

C12H16F6O5 — CID 91692720

IUPAC4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCCOCCCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O5/c13-11(14,15)9(19)22-7-3-1-5-21-6-2-4-8-23-10(20)12(16,17)18/h1-8H2
InChIKeyACGJWBAAODRQEP-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.77
Rot. Bonds10

About 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate

4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate (PubChem CID 91692720) has the molecular formula C12H16F6O5 and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
PubChem CID91692720
Molecular FormulaC12H16F6O5
Molecular Weight354.24 g/mol
Exact Mass354.09
IUPAC Name4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
SMILESO=C(OCCCCOCCCCOC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O5/c13-11(14,15)9(19)22-7-3-1-5-21-6-2-4-8-23-10(20)12(16,17)18/h1-8H2
InChIKeyACGJWBAAODRQEP-UHFFFAOYSA-N
XLogP2.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428153
2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428147
2-(2-butoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 526892
octyl 2,2,2-trifluoroacetate
CID 520219
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
CID 86099446
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 91716907
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
2-(2-ethoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 10799452
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
3-tribromosilylpropyl 2,2,2-trifluoroacetate
CID 87294276

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate?
The IUPAC name of 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate (CID 91692720) is 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate is O=C(OCCCCOCCCCOC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate?
The InChIKey is ACGJWBAAODRQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O5/c13-11(14,15)9(19)22-7-3-1-5-21-6-2-4-8-23-10(20)12(16,17)18/h1-8H2.
What are the key properties of 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate?
4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate has a molecular weight of 354.24 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91692720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).