copper bis(3,5-bis(trifluoromethyl)benzoate)

C18H6CuF12O4 — CID 102509886

IUPACcopper bis(3,5-bis(trifluoromethyl)benzoate)
SMILESO=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cu+2]
InChIInChI=1S/2C9H4F6O2.Cu/c2*10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h2*1-3H,(H,16,17);/q;;+2/p-2
InChIKeyFPCZSZFIEDXVGC-UHFFFAOYSA-L
MW577.76 g/mol
LogP4.17
Rot. Bonds2

About copper bis(3,5-bis(trifluoromethyl)benzoate)

copper bis(3,5-bis(trifluoromethyl)benzoate) (PubChem CID 102509886) has the molecular formula C18H6CuF12O4 and a molecular weight of 577.76 g/mol. Its IUPAC name is copper bis(3,5-bis(trifluoromethyl)benzoate).

Molecular Properties

Compound Namecopper bis(3,5-bis(trifluoromethyl)benzoate)
PubChem CID102509886
Molecular FormulaC18H6CuF12O4
Molecular Weight577.76 g/mol
Exact Mass576.94
IUPAC Namecopper bis(3,5-bis(trifluoromethyl)benzoate)
SMILESO=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cu+2]
InChIInChI=1S/2C9H4F6O2.Cu/c2*10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h2*1-3H,(H,16,17);/q;;+2/p-2
InChIKeyFPCZSZFIEDXVGC-UHFFFAOYSA-L
XLogP4.17
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.76
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 148775969
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
3-[3-(trifluoromethyl)phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of copper bis(3,5-bis(trifluoromethyl)benzoate)?
The IUPAC name of copper bis(3,5-bis(trifluoromethyl)benzoate) (CID 102509886) is copper bis(3,5-bis(trifluoromethyl)benzoate).
What is the SMILES notation for copper bis(3,5-bis(trifluoromethyl)benzoate)?
The canonical SMILES for copper bis(3,5-bis(trifluoromethyl)benzoate) is O=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cu+2].
What is the InChIKey of copper bis(3,5-bis(trifluoromethyl)benzoate)?
The InChIKey is FPCZSZFIEDXVGC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H4F6O2.Cu/c2*10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h2*1-3H,(H,16,17);/q;;+2/p-2.
What are the key properties of copper bis(3,5-bis(trifluoromethyl)benzoate)?
copper bis(3,5-bis(trifluoromethyl)benzoate) has a molecular weight of 577.76 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(3,5-bis(trifluoromethyl)benzoate) is sourced from PubChem (CID 102509886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).