bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate

C11H12F6O4 — CID 11198038

IUPACbis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate
SMILESCC1(C)CC1(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H12F6O4/c1-8(2)3-9(8,6(18)20-4-10(12,13)14)7(19)21-5-11(15,16)17/h3-5H2,1-2H3
InChIKeyDRHGOKZMJQYRDN-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.61
Rot. Bonds4

About bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate

bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate (PubChem CID 11198038) has the molecular formula C11H12F6O4 and a molecular weight of 322.20 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate
PubChem CID11198038
Molecular FormulaC11H12F6O4
Molecular Weight322.20 g/mol
Exact Mass322.06
IUPAC Namebis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate
SMILESCC1(C)CC1(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C11H12F6O4/c1-8(2)3-9(8,6(18)20-4-10(12,13)14)7(19)21-5-11(15,16)17/h3-5H2,1-2H3
InChIKeyDRHGOKZMJQYRDN-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate (CID 11198038) is bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate is CC1(C)CC1(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate?
The InChIKey is DRHGOKZMJQYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O4/c1-8(2)3-9(8,6(18)20-4-10(12,13)14)7(19)21-5-11(15,16)17/h3-5H2,1-2H3.
What are the key properties of bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate?
bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate has a molecular weight of 322.20 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2,2-dimethylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11198038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).