1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene

C20H18F8O — CID 122472031

IUPAC1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene
SMILESCC(C)(C)c1c(F)c(F)c(Oc2c(F)c(F)c(C(C)(C)C)c(F)c2F)c(F)c1F
InChIInChI=1S/C20H18F8O/c1-19(2,3)7-9(21)13(25)17(14(26)10(7)22)29-18-15(27)11(23)8(20(4,5)6)12(24)16(18)28/h1-6H3
InChIKeyCXRXFQZIRUOVHM-UHFFFAOYSA-N
MW426.35 g/mol
LogP7.19
Rot. Bonds2

About 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene

1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene (PubChem CID 122472031) has the molecular formula C20H18F8O and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene
PubChem CID122472031
Molecular FormulaC20H18F8O
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene
SMILESCC(C)(C)c1c(F)c(F)c(Oc2c(F)c(F)c(C(C)(C)C)c(F)c2F)c(F)c1F
InChIInChI=1S/C20H18F8O/c1-19(2,3)7-9(21)13(25)17(14(26)10(7)22)29-18-15(27)11(23)8(20(4,5)6)12(24)16(18)28/h1-6H3
InChIKeyCXRXFQZIRUOVHM-UHFFFAOYSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene?
The IUPAC name of 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene (CID 122472031) is 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene.
What is the SMILES notation for 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene?
The canonical SMILES for 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene is CC(C)(C)c1c(F)c(F)c(Oc2c(F)c(F)c(C(C)(C)C)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene?
The InChIKey is CXRXFQZIRUOVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F8O/c1-19(2,3)7-9(21)13(25)17(14(26)10(7)22)29-18-15(27)11(23)8(20(4,5)6)12(24)16(18)28/h1-6H3.
What are the key properties of 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene?
1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene has a molecular weight of 426.35 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 122472031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).