1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate

C8H9F7O3 — CID 131853147

IUPAC1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate
SMILESCC(=O)OC(C)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O3/c1-4(16)18-5(2)17-3-6(9,10)7(11,12)8(13,14)15/h5H,3H2,1-2H3
InChIKeySVXWRCWGDAYFHY-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.74
Rot. Bonds5

About 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate

1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate (PubChem CID 131853147) has the molecular formula C8H9F7O3 and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate
PubChem CID131853147
Molecular FormulaC8H9F7O3
Molecular Weight286.14 g/mol
Exact Mass286.04
IUPAC Name1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate
SMILESCC(=O)OC(C)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F7O3/c1-4(16)18-5(2)17-3-6(9,10)7(11,12)8(13,14)15/h5H,3H2,1-2H3
InChIKeySVXWRCWGDAYFHY-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-Propoxypropoxy)propoxy]propan-1-ol, pentafluoropropionate
CID 91733774
1-(2,2,3,3-Tetrafluoropropoxy)ethyl 2,2,3,3-tetrafluoropropyl ether
CID 12929800
1,1,1,2,2-Pentafluoro-3-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]propane
CID 13628739
Bis(trifluoroacetic acid)ethylidene ester
CID 54473077
1-[1-(1,1-Difluoropropoxy)-2,2,2-trifluoroethoxy]-1,1,3,3,3-pentafluoropropane
CID 58114581
(1-Acetyloxy-2,2,3,3,3-pentafluoropropyl) acetate
CID 58963600
Bis(2,2-difluorobutyl) carbonate
CID 87127816
Dipropoxymethyl 2,2,2-trifluoroacetate
CID 87157146
alpha-(Trifluoromethoxy)ethyl acetate
CID 87265757
Bis(2,2,3,3-tetrafluorobutyl) carbonate
CID 87327207
1-Acetyloxyethyl 2,2-difluoroacetate
CID 88171698
1-Ethoxyethyl 2,3,3,3-tetrafluoropropanoate
CID 88537602

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate?
The IUPAC name of 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate (CID 131853147) is 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate.
What is the SMILES notation for 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate?
The canonical SMILES for 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate is CC(=O)OC(C)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate?
The InChIKey is SVXWRCWGDAYFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F7O3/c1-4(16)18-5(2)17-3-6(9,10)7(11,12)8(13,14)15/h5H,3H2,1-2H3.
What are the key properties of 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate?
1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate has a molecular weight of 286.14 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl acetate is sourced from PubChem (CID 131853147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).