2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene

C27H32F8O2 — CID 101009408

IUPAC2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCC(C)c1cc(C(C)(C)c2ccc(OC(F)(F)C(F)F)c(C(C)CC)c2)ccc1OC(F)(F)C(F)F
InChIInChI=1S/C27H32F8O2/c1-7-15(3)19-13-17(9-11-21(19)36-26(32,33)23(28)29)25(5,6)18-10-12-22(20(14-18)16(4)8-2)37-27(34,35)24(30)31/h9-16,23-24H,7-8H2,1-6H3
InChIKeyXWYBEIBXELVFGE-UHFFFAOYSA-N
MW540.54 g/mol
LogP9.51
Rot. Bonds12

About 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene

2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 101009408) has the molecular formula C27H32F8O2 and a molecular weight of 540.54 g/mol. Its IUPAC name is 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID101009408
Molecular FormulaC27H32F8O2
Molecular Weight540.54 g/mol
Exact Mass540.23
IUPAC Name2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCC(C)c1cc(C(C)(C)c2ccc(OC(F)(F)C(F)F)c(C(C)CC)c2)ccc1OC(F)(F)C(F)F
InChIInChI=1S/C27H32F8O2/c1-7-15(3)19-13-17(9-11-21(19)36-26(32,33)23(28)29)25(5,6)18-10-12-22(20(14-18)16(4)8-2)37-27(34,35)24(30)31/h9-16,23-24H,7-8H2,1-6H3
InChIKeyXWYBEIBXELVFGE-UHFFFAOYSA-N
XLogP9.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-butan-2-yl-4-[2-[3-butan-2-yl-4-(4-hydroxyphenoxy)phenyl]propan-2-yl]phenoxy]phenol
CID 139764904
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171208529
(1S,2R)-1-amino-3-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171269296
4-[2-(4-hydroxy-3-propan-2-ylphenyl)propan-2-yl]-2-propan-2-ylphenol;propane
CID 160951068
(1R,2R)-1-amino-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-ol
CID 165345159
1-[2-tert-butyl-5-[2-[4-tert-butyl-3-(1-sulfanylpropyl)phenyl]propan-2-yl]phenyl]propane-1-thiol
CID 155694441
1-butan-2-yl-4-(1,1,1-trifluoro-2-methoxypropan-2-yl)benzene
CID 20771639
1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
CID 83921221
(1R)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine;hydrochloride
CID 171208533
4-[4-[4-amino-3,5-di(butan-2-yl)phenyl]-1,1,2,2,3,3,4,4-octafluorobutyl]-2,6-di(butan-2-yl)aniline
CID 172550400
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene (CID 101009408) is 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene is CCC(C)c1cc(C(C)(C)c2ccc(OC(F)(F)C(F)F)c(C(C)CC)c2)ccc1OC(F)(F)C(F)F.
What is the InChIKey of 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is XWYBEIBXELVFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F8O2/c1-7-15(3)19-13-17(9-11-21(19)36-26(32,33)23(28)29)25(5,6)18-10-12-22(20(14-18)16(4)8-2)37-27(34,35)24(30)31/h9-16,23-24H,7-8H2,1-6H3.
What are the key properties of 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene?
2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 540.54 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[2-[3-butan-2-yl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-1-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 101009408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).