1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane

C13H24BrF3O4 — CID 104561217

IUPAC1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane
SMILESCCCCOCCOCCOCCOCC(Br)C(F)(F)F
InChIInChI=1S/C13H24BrF3O4/c1-2-3-4-18-5-6-19-7-8-20-9-10-21-11-12(14)13(15,16)17/h12H,2-11H2,1H3
InChIKeyNISRXAWWKBJQHR-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.18
Rot. Bonds14

About 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane

1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane (PubChem CID 104561217) has the molecular formula C13H24BrF3O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane.

Molecular Properties

Compound Name1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane
PubChem CID104561217
Molecular FormulaC13H24BrF3O4
Molecular Weight381.23 g/mol
Exact Mass380.08
IUPAC Name1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane
SMILESCCCCOCCOCCOCCOCC(Br)C(F)(F)F
InChIInChI=1S/C13H24BrF3O4/c1-2-3-4-18-5-6-19-7-8-20-9-10-21-11-12(14)13(15,16)17/h12H,2-11H2,1H3
InChIKeyNISRXAWWKBJQHR-UHFFFAOYSA-N
XLogP3.18
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane?
The IUPAC name of 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane (CID 104561217) is 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane.
What is the SMILES notation for 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane?
The canonical SMILES for 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane is CCCCOCCOCCOCCOCC(Br)C(F)(F)F.
What is the InChIKey of 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane?
The InChIKey is NISRXAWWKBJQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrF3O4/c1-2-3-4-18-5-6-19-7-8-20-9-10-21-11-12(14)13(15,16)17/h12H,2-11H2,1H3.
What are the key properties of 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane?
1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane has a molecular weight of 381.23 g/mol, XLogP of 3.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-bromo-3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]butane is sourced from PubChem (CID 104561217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).