1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate

C6H2F8O3 — CID 173484159

IUPAC1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate
SMILESO=C(F)CC(=O)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F8O3/c7-2(15)1-3(16)17-6(13,14)4(8,9)5(10,11)12/h1H2
InChIKeyZQLZHMFXMHADKR-UHFFFAOYSA-N
MW274.06 g/mol
LogP2.21
Rot. Bonds4

About 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate

1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate (PubChem CID 173484159) has the molecular formula C6H2F8O3 and a molecular weight of 274.06 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate
PubChem CID173484159
Molecular FormulaC6H2F8O3
Molecular Weight274.06 g/mol
Exact Mass273.99
IUPAC Name1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate
SMILESO=C(F)CC(=O)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H2F8O3/c7-2(15)1-3(16)17-6(13,14)4(8,9)5(10,11)12/h1H2
InChIKeyZQLZHMFXMHADKR-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
1,1,2,2,3,3,3-heptafluoropropyl methyl carbonate
CID 23432502
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
CID 178076325
1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
CID 54123311
(2S,6R)-1,1,1,2,6,7,7,7-octafluoro-2,6-bis(1,1,2,2,3,3,3-heptafluoropropoxy)heptane-3,5-dione
CID 99650140
azane;1,1,2,2,3,3,3-heptafluoropropyl propaneperoxoate
CID 88759405
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428
4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842370
difluorophosphinimyl 3-fluoro-3-oxopropanoate
CID 175084013
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479
1,1,2,2,3,3,3-heptafluoropropyl 3,3,3-trifluoro-2-fluorosulfonyl-2-(trifluoromethyl)propanoate
CID 134925930

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate (CID 173484159) is 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate is O=C(F)CC(=O)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate?
The InChIKey is ZQLZHMFXMHADKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F8O3/c7-2(15)1-3(16)17-6(13,14)4(8,9)5(10,11)12/h1H2.
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate?
1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate has a molecular weight of 274.06 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate is sourced from PubChem (CID 173484159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).