(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C6F10O3 — CID 156768944

IUPAC(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6F10O3/c7-3(8,5(12,13)6(14,15)16)1(17)19-2(18)4(9,10)11
InChIKeyBIRGWFAXPSEWNZ-UHFFFAOYSA-N
MW310.04 g/mol
LogP2.45
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 156768944) has the molecular formula C6F10O3 and a molecular weight of 310.04 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID156768944
Molecular FormulaC6F10O3
Molecular Weight310.04 g/mol
Exact Mass309.97
IUPAC Name(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6F10O3/c7-3(8,5(12,13)6(14,15)16)1(17)19-2(18)4(9,10)11
InChIKeyBIRGWFAXPSEWNZ-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.04
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethanol;2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 162534330
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
tert-butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 15613838
difluorophosphanyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 23234687
2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91725228
ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 520749
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
CID 86750628
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91737730
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 156768944) is (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BIRGWFAXPSEWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F10O3/c7-3(8,5(12,13)6(14,15)16)1(17)19-2(18)4(9,10)11.
What are the key properties of (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 310.04 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 156768944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).