2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C8H4ClF9O4 — CID 91725228

IUPAC2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C8H4ClF9O4/c9-6(12,13)4(20)22-2-1-21-3(19)5(10,11)7(14,15)8(16,17)18/h1-2H2
InChIKeyGXVRUNRZBFSWHZ-UHFFFAOYSA-N
MW370.55 g/mol
LogP2.74
Rot. Bonds6

About 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91725228) has the molecular formula C8H4ClF9O4 and a molecular weight of 370.55 g/mol. Its IUPAC name is 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91725228
Molecular FormulaC8H4ClF9O4
Molecular Weight370.55 g/mol
Exact Mass369.97
IUPAC Name2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Cl
InChIInChI=1S/C8H4ClF9O4/c9-6(12,13)4(20)22-2-1-21-3(19)5(10,11)7(14,15)8(16,17)18/h1-2H2
InChIKeyGXVRUNRZBFSWHZ-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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-methylpropanoyloxy)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118049016
2-hydroxyethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 13278449
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91711360
2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730729
[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-methylbutyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91694758
6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91736164
(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 542340
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944
2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91725228) is 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Cl.
What is the InChIKey of 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is GXVRUNRZBFSWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF9O4/c9-6(12,13)4(20)22-2-1-21-3(19)5(10,11)7(14,15)8(16,17)18/h1-2H2.
What are the key properties of 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 370.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91725228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).