1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane

C13H25F3O3 — CID 87701324

IUPAC1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane
SMILESCCCCCOCCOCCOCCCC(F)(F)F
InChIInChI=1S/C13H25F3O3/c1-2-3-4-7-17-9-11-19-12-10-18-8-5-6-13(14,15)16/h2-12H2,1H3
InChIKeyVRQQQQMCJIBNPQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.57
Rot. Bonds13

About 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane

1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane (PubChem CID 87701324) has the molecular formula C13H25F3O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane.

Molecular Properties

Compound Name1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane
PubChem CID87701324
Molecular FormulaC13H25F3O3
Molecular Weight286.33 g/mol
Exact Mass286.18
IUPAC Name1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane
SMILESCCCCCOCCOCCOCCCC(F)(F)F
InChIInChI=1S/C13H25F3O3/c1-2-3-4-7-17-9-11-19-12-10-18-8-5-6-13(14,15)16/h2-12H2,1H3
InChIKeyVRQQQQMCJIBNPQ-UHFFFAOYSA-N
XLogP3.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
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 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane?
The IUPAC name of 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane (CID 87701324) is 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane.
What is the SMILES notation for 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane?
The canonical SMILES for 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane is CCCCCOCCOCCOCCCC(F)(F)F.
What is the InChIKey of 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane?
The InChIKey is VRQQQQMCJIBNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O3/c1-2-3-4-7-17-9-11-19-12-10-18-8-5-6-13(14,15)16/h2-12H2,1H3.
What are the key properties of 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane?
1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane has a molecular weight of 286.33 g/mol, XLogP of 3.57, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]pentane is sourced from PubChem (CID 87701324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).