difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate

C26H40F14O3 — CID 91237394

IUPACdifluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
SMILESCC1C2CC(C1C)C(C(O)(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1CC(F)(F)C1(F)F.CCF.CF.FCF
InChIInChI=1S/C12H16F6O.C10H14F4O2.C2H5F.CH2F2.CH3F/c1-5-6(2)8-3-7(5)4-9(8)10(19,11(13,14)15)12(16,17)18;1-4-8(2,3)7(15)16-6-5-9(11,12)10(6,13)14;1-2-3;2-1-3;1-2/h5-9,19H,3-4H2,1-2H3;6H,4-5H2,1-3H3;2H2,1H3;1H2;1H3
InChIKeyKIEGPGROVVENFD-UHFFFAOYSA-N
MW666.57 g/mol
LogP9.22
Rot. Bonds4

About difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate

difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate (PubChem CID 91237394) has the molecular formula C26H40F14O3 and a molecular weight of 666.57 g/mol. Its IUPAC name is difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namedifluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
PubChem CID91237394
Molecular FormulaC26H40F14O3
Molecular Weight666.57 g/mol
Exact Mass666.28
IUPAC Namedifluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
SMILESCC1C2CC(C1C)C(C(O)(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1CC(F)(F)C1(F)F.CCF.CF.FCF
InChIInChI=1S/C12H16F6O.C10H14F4O2.C2H5F.CH2F2.CH3F/c1-5-6(2)8-3-7(5)4-9(8)10(19,11(13,14)15)12(16,17)18;1-4-8(2,3)7(15)16-6-5-9(11,12)10(6,13)14;1-2-3;2-1-3;1-2/h5-9,19H,3-4H2,1-2H3;6H,4-5H2,1-3H3;2H2,1H3;1H2;1H3
InChIKeyKIEGPGROVVENFD-UHFFFAOYSA-N
XLogP9.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.57
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate?
The IUPAC name of difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate (CID 91237394) is difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate.
What is the SMILES notation for difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate?
The canonical SMILES for difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate is CC1C2CC(C1C)C(C(O)(C(F)(F)F)C(F)(F)F)C2.CCC(C)(C)C(=O)OC1CC(F)(F)C1(F)F.CCF.CF.FCF.
What is the InChIKey of difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate?
The InChIKey is KIEGPGROVVENFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O.C10H14F4O2.C2H5F.CH2F2.CH3F/c1-5-6(2)8-3-7(5)4-9(8)10(19,11(13,14)15)12(16,17)18;1-4-8(2,3)7(15)16-6-5-9(11,12)10(6,13)14;1-2-3;2-1-3;1-2/h5-9,19H,3-4H2,1-2H3;6H,4-5H2,1-3H3;2H2,1H3;1H2;1H3.
What are the key properties of difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate?
difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate has a molecular weight of 666.57 g/mol, XLogP of 9.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;fluoroethane;fluoromethane;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 91237394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).