1-(1-butoxy-3,3,3-trifluoropropoxy)butane

C11H21F3O2 — CID 15324359

IUPAC1-(1-butoxy-3,3,3-trifluoropropoxy)butane
SMILESCCCCOC(CC(F)(F)F)OCCCC
InChIInChI=1S/C11H21F3O2/c1-3-5-7-15-10(9-11(12,13)14)16-8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyLSPAPYZVTGYGRO-UHFFFAOYSA-N
MW242.28 g/mol
LogP3.90
Rot. Bonds9

About 1-(1-butoxy-3,3,3-trifluoropropoxy)butane

1-(1-butoxy-3,3,3-trifluoropropoxy)butane (PubChem CID 15324359) has the molecular formula C11H21F3O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(1-butoxy-3,3,3-trifluoropropoxy)butane.

Molecular Properties

Compound Name1-(1-butoxy-3,3,3-trifluoropropoxy)butane
PubChem CID15324359
Molecular FormulaC11H21F3O2
Molecular Weight242.28 g/mol
Exact Mass242.15
IUPAC Name1-(1-butoxy-3,3,3-trifluoropropoxy)butane
SMILESCCCCOC(CC(F)(F)F)OCCCC
InChIInChI=1S/C11H21F3O2/c1-3-5-7-15-10(9-11(12,13)14)16-8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyLSPAPYZVTGYGRO-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxy-3,3,3-trifluoropropoxy)butane?
The IUPAC name of 1-(1-butoxy-3,3,3-trifluoropropoxy)butane (CID 15324359) is 1-(1-butoxy-3,3,3-trifluoropropoxy)butane.
What is the SMILES notation for 1-(1-butoxy-3,3,3-trifluoropropoxy)butane?
The canonical SMILES for 1-(1-butoxy-3,3,3-trifluoropropoxy)butane is CCCCOC(CC(F)(F)F)OCCCC.
What is the InChIKey of 1-(1-butoxy-3,3,3-trifluoropropoxy)butane?
The InChIKey is LSPAPYZVTGYGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O2/c1-3-5-7-15-10(9-11(12,13)14)16-8-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 1-(1-butoxy-3,3,3-trifluoropropoxy)butane?
1-(1-butoxy-3,3,3-trifluoropropoxy)butane has a molecular weight of 242.28 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxy-3,3,3-trifluoropropoxy)butane is sourced from PubChem (CID 15324359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).