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

C17H15F9O — CID 88566580

IUPAC2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol
SMILESCC12CCC(C(F)(F)C(F)(F)c3ccc(O)c(F)c3F)(CC1)C(F)C2(F)F
InChIInChI=1S/C17H15F9O/c1-13-4-6-14(7-5-13,12(20)16(13,23)24)17(25,26)15(21,22)8-2-3-9(27)11(19)10(8)18/h2-3,12,27H,4-7H2,1H3
InChIKeyGKDYRUZIBGMPCO-UHFFFAOYSA-N
MW406.29 g/mol
LogP5.95
Rot. Bonds3

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

2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol (PubChem CID 88566580) has the molecular formula C17H15F9O and a molecular weight of 406.29 g/mol. Its IUPAC name is 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol.

Molecular Properties

Compound Name2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol
PubChem CID88566580
Molecular FormulaC17H15F9O
Molecular Weight406.29 g/mol
Exact Mass406.10
IUPAC Name2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol
SMILESCC12CCC(C(F)(F)C(F)(F)c3ccc(O)c(F)c3F)(CC1)C(F)C2(F)F
InChIInChI=1S/C17H15F9O/c1-13-4-6-14(7-5-13,12(20)16(13,23)24)17(25,26)15(21,22)8-2-3-9(27)11(19)10(8)18/h2-3,12,27H,4-7H2,1H3
InChIKeyGKDYRUZIBGMPCO-UHFFFAOYSA-N
XLogP5.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.29
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol?
The IUPAC name of 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol (CID 88566580) is 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol.
What is the SMILES notation for 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol?
The canonical SMILES for 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol is CC12CCC(C(F)(F)C(F)(F)c3ccc(O)c(F)c3F)(CC1)C(F)C2(F)F.
What is the InChIKey of 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol?
The InChIKey is GKDYRUZIBGMPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F9O/c1-13-4-6-14(7-5-13,12(20)16(13,23)24)17(25,26)15(21,22)8-2-3-9(27)11(19)10(8)18/h2-3,12,27H,4-7H2,1H3.
What are the key properties of 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol?
2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol has a molecular weight of 406.29 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl)ethyl]phenol is sourced from PubChem (CID 88566580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).