bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate

C6H4Cl2F4O4 — CID 58658240

IUPACbis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate
SMILESO=C(OCCl)C(F)(F)C(F)(F)C(=O)OCCl
InChIInChI=1S/C6H4Cl2F4O4/c7-1-15-3(13)5(9,10)6(11,12)4(14)16-2-8/h1-2H2
InChIKeyXRDPKRMFTMIRGX-UHFFFAOYSA-N
MW286.99 g/mol
LogP1.74
Rot. Bonds5

About bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate

bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate (PubChem CID 58658240) has the molecular formula C6H4Cl2F4O4 and a molecular weight of 286.99 g/mol. Its IUPAC name is bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate.

Molecular Properties

Compound Namebis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate
PubChem CID58658240
Molecular FormulaC6H4Cl2F4O4
Molecular Weight286.99 g/mol
Exact Mass285.94
IUPAC Namebis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate
SMILESO=C(OCCl)C(F)(F)C(F)(F)C(=O)OCCl
InChIInChI=1S/C6H4Cl2F4O4/c7-1-15-3(13)5(9,10)6(11,12)4(14)16-2-8/h1-2H2
InChIKeyXRDPKRMFTMIRGX-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.99
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate
CID 91692487
chloromethyl 3-methoxy-2,2-dimethylpropanoate
CID 14459693
2,2,3,3-tetrafluoro-4-(2-hydroxyethoxy)-4-oxobutanoic acid
CID 164747172
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
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
2-(2-chloro-2,2-difluoroacetyl)oxyethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91725228
chloromethyl 2,2-dimethylhexanoate
CID 87893162
CID 172512781
CID 172512781
propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
CID 141447720
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
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724

Frequently Asked Questions

What is the IUPAC name of bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate?
The IUPAC name of bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate (CID 58658240) is bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate.
What is the SMILES notation for bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate?
The canonical SMILES for bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate is O=C(OCCl)C(F)(F)C(F)(F)C(=O)OCCl.
What is the InChIKey of bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate?
The InChIKey is XRDPKRMFTMIRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2F4O4/c7-1-15-3(13)5(9,10)6(11,12)4(14)16-2-8/h1-2H2.
What are the key properties of bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate?
bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate has a molecular weight of 286.99 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chloromethyl) 2,2,3,3-tetrafluorobutanedioate is sourced from PubChem (CID 58658240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).