(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate

C17H16F6O2 — CID 59480864

IUPAC(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CCC(C)(CC2)C(F)(F)C3(F)F)c(F)c1F
InChIInChI=1S/C17H16F6O2/c1-9-3-4-10(12(19)11(9)18)13(24)25-15-7-5-14(2,6-8-15)16(20,21)17(15,22)23/h3-4H,5-8H2,1-2H3
InChIKeyXFFZUBPXJXFOCV-UHFFFAOYSA-N
MW366.30 g/mol
LogP5.03
Rot. Bonds2

About (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate

(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate (PubChem CID 59480864) has the molecular formula C17H16F6O2 and a molecular weight of 366.30 g/mol. Its IUPAC name is (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate.

Molecular Properties

Compound Name(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate
PubChem CID59480864
Molecular FormulaC17H16F6O2
Molecular Weight366.30 g/mol
Exact Mass366.11
IUPAC Name(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OC23CCC(C)(CC2)C(F)(F)C3(F)F)c(F)c1F
InChIInChI=1S/C17H16F6O2/c1-9-3-4-10(12(19)11(9)18)13(24)25-15-7-5-14(2,6-8-15)16(20,21)17(15,22)23/h3-4H,5-8H2,1-2H3
InChIKeyXFFZUBPXJXFOCV-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate?
The IUPAC name of (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate (CID 59480864) is (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate.
What is the SMILES notation for (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate?
The canonical SMILES for (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate is Cc1ccc(C(=O)OC23CCC(C)(CC2)C(F)(F)C3(F)F)c(F)c1F.
What is the InChIKey of (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate?
The InChIKey is XFFZUBPXJXFOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6O2/c1-9-3-4-10(12(19)11(9)18)13(24)25-15-7-5-14(2,6-8-15)16(20,21)17(15,22)23/h3-4H,5-8H2,1-2H3.
What are the key properties of (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate?
(2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate has a molecular weight of 366.30 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3-tetrafluoro-4-methyl-1-bicyclo[2.2.2]octanyl) 2,3-difluoro-4-methylbenzoate is sourced from PubChem (CID 59480864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).