[1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate

C8H9F5O5 — CID 146175512

IUPAC[1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate
SMILESCC(=O)OC(OC=O)(OCCC(F)F)C(F)(F)F
InChIInChI=1S/C8H9F5O5/c1-5(15)18-8(17-4-14,7(11,12)13)16-3-2-6(9)10/h4,6H,2-3H2,1H3
InChIKeyKKMAAQOGKQXQTM-UHFFFAOYSA-N
MW280.14 g/mol
LogP1.61
Rot. Bonds7

About [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate

[1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate (PubChem CID 146175512) has the molecular formula C8H9F5O5 and a molecular weight of 280.14 g/mol. Its IUPAC name is [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate.

Molecular Properties

Compound Name[1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate
PubChem CID146175512
Molecular FormulaC8H9F5O5
Molecular Weight280.14 g/mol
Exact Mass280.04
IUPAC Name[1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate
SMILESCC(=O)OC(OC=O)(OCCC(F)F)C(F)(F)F
InChIInChI=1S/C8H9F5O5/c1-5(15)18-8(17-4-14,7(11,12)13)16-3-2-6(9)10/h4,6H,2-3H2,1H3
InChIKeyKKMAAQOGKQXQTM-UHFFFAOYSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate?
The IUPAC name of [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate (CID 146175512) is [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate.
What is the SMILES notation for [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate?
The canonical SMILES for [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate is CC(=O)OC(OC=O)(OCCC(F)F)C(F)(F)F.
What is the InChIKey of [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate?
The InChIKey is KKMAAQOGKQXQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O5/c1-5(15)18-8(17-4-14,7(11,12)13)16-3-2-6(9)10/h4,6H,2-3H2,1H3.
What are the key properties of [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate?
[1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate has a molecular weight of 280.14 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-difluoropropoxy)-2,2,2-trifluoro-1-formyloxyethyl] acetate is sourced from PubChem (CID 146175512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).