[1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate

C13H23F3O4 — CID 22934434

IUPAC[1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate
SMILESCCCC(OC(C)C)OC(F)C(OC(C)=O)C(F)CF
InChIInChI=1S/C13H23F3O4/c1-5-6-11(18-8(2)3)20-13(16)12(10(15)7-14)19-9(4)17/h8,10-13H,5-7H2,1-4H3
InChIKeyJUYODTZRPRVTIP-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.09
Rot. Bonds10

About [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate

[1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate (PubChem CID 22934434) has the molecular formula C13H23F3O4 and a molecular weight of 300.32 g/mol. Its IUPAC name is [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate.

Molecular Properties

Compound Name[1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate
PubChem CID22934434
Molecular FormulaC13H23F3O4
Molecular Weight300.32 g/mol
Exact Mass300.15
IUPAC Name[1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate
SMILESCCCC(OC(C)C)OC(F)C(OC(C)=O)C(F)CF
InChIInChI=1S/C13H23F3O4/c1-5-6-11(18-8(2)3)20-13(16)12(10(15)7-14)19-9(4)17/h8,10-13H,5-7H2,1-4H3
InChIKeyJUYODTZRPRVTIP-UHFFFAOYSA-N
XLogP3.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate?
The IUPAC name of [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate (CID 22934434) is [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate.
What is the SMILES notation for [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate?
The canonical SMILES for [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate is CCCC(OC(C)C)OC(F)C(OC(C)=O)C(F)CF.
What is the InChIKey of [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate?
The InChIKey is JUYODTZRPRVTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O4/c1-5-6-11(18-8(2)3)20-13(16)12(10(15)7-14)19-9(4)17/h8,10-13H,5-7H2,1-4H3.
What are the key properties of [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate?
[1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate has a molecular weight of 300.32 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,4-trifluoro-1-(1-propan-2-yloxybutoxy)butan-2-yl] acetate is sourced from PubChem (CID 22934434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).