bis(trifluoromethyl) oxalate

C4F6O4 — CID 71350742

IUPACbis(trifluoromethyl) oxalate
SMILESO=C(OC(F)(F)F)C(=O)OC(F)(F)F
InChIInChI=1S/C4F6O4/c5-3(6,7)13-1(11)2(12)14-4(8,9)10
InChIKeySUOPTWUPGCKODX-UHFFFAOYSA-N
MW226.03 g/mol
LogP1.11
Rot. Bonds

About bis(trifluoromethyl) oxalate

bis(trifluoromethyl) oxalate (PubChem CID 71350742) has the molecular formula C4F6O4 and a molecular weight of 226.03 g/mol. Its IUPAC name is bis(trifluoromethyl) oxalate.

Molecular Properties

Compound Namebis(trifluoromethyl) oxalate
PubChem CID71350742
Molecular FormulaC4F6O4
Molecular Weight226.03 g/mol
Exact Mass225.97
IUPAC Namebis(trifluoromethyl) oxalate
SMILESO=C(OC(F)(F)F)C(=O)OC(F)(F)F
InChIInChI=1S/C4F6O4/c5-3(6,7)13-1(11)2(12)14-4(8,9)10
InChIKeySUOPTWUPGCKODX-UHFFFAOYSA-N
XLogP1.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(trifluoromethyl) oxalate;boric acid
CID 174985556
bis(trifluoromethyl) carbonate
CID 21263525
trifluoromethyl carbonofluoridate
CID 541789
trifluoromethoxycarbonyl trifluoromethyl carbonate
CID 158204157
CID 87138094
CID 87138094
CID 87608976
CID 87608976
trifluoromethyl 2-fluoroacetate
CID 151136868
trifluoromethyl prop-2-enoate
CID 10197737
1,1,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;trifluoromethyl 2-methylprop-2-enoate
CID 123374776
(Trifluoromethoxy)silane
CID 23511421
trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate
CID 91244071
1,2-difluoro-1,2-bis(trifluoromethoxy)ethene
CID 86055919

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethyl) oxalate?
The IUPAC name of bis(trifluoromethyl) oxalate (CID 71350742) is bis(trifluoromethyl) oxalate.
What is the SMILES notation for bis(trifluoromethyl) oxalate?
The canonical SMILES for bis(trifluoromethyl) oxalate is O=C(OC(F)(F)F)C(=O)OC(F)(F)F.
What is the InChIKey of bis(trifluoromethyl) oxalate?
The InChIKey is SUOPTWUPGCKODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6O4/c5-3(6,7)13-1(11)2(12)14-4(8,9)10.
What are the key properties of bis(trifluoromethyl) oxalate?
bis(trifluoromethyl) oxalate has a molecular weight of 226.03 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethyl) oxalate is sourced from PubChem (CID 71350742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).