1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene

C22H26F12O2 — CID 102342844

IUPAC1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene
SMILESCC(C)(C)c1cc(OCC(F)(F)C(F)C(F)(F)F)c(C(C)(C)C)cc1OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C22H26F12O2/c1-17(2,3)11-7-14(36-10-20(27,28)16(24)22(32,33)34)12(18(4,5)6)8-13(11)35-9-19(25,26)15(23)21(29,30)31/h7-8,15-16H,9-10H2,1-6H3
InChIKeyUKNPJXWPWBOWAE-UHFFFAOYSA-N
MW550.42 g/mol
LogP8.11
Rot. Bonds8

About 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene

1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene (PubChem CID 102342844) has the molecular formula C22H26F12O2 and a molecular weight of 550.42 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene.

Molecular Properties

Compound Name1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene
PubChem CID102342844
Molecular FormulaC22H26F12O2
Molecular Weight550.42 g/mol
Exact Mass550.17
IUPAC Name1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene
SMILESCC(C)(C)c1cc(OCC(F)(F)C(F)C(F)(F)F)c(C(C)(C)C)cc1OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C22H26F12O2/c1-17(2,3)11-7-14(36-10-20(27,28)16(24)22(32,33)34)12(18(4,5)6)8-13(11)35-9-19(25,26)15(23)21(29,30)31/h7-8,15-16H,9-10H2,1-6H3
InChIKeyUKNPJXWPWBOWAE-UHFFFAOYSA-N
XLogP8.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.42
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2,3,4,4,4-hexafluorobutoxy)phenol
CID 112758210
(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane
CID 99769513
1,4-ditert-butyl-2,5-bis(2,2-diethoxyethoxy)benzene
CID 86021610
4-(2,2,3,4,4,4-hexafluorobutoxy)-1H-pyrimidin-6-one
CID 146231682
(2R)-1,1,1,2,3,3-hexafluoro-4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454448
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
CID 98041542
[3-[(3-chloro-5-methoxy-2-pyridinyl)oxy]-1,2,2-trifluoropropyl]phosphane
CID 166668632
2-[(2-tert-butyl-5-methylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366737
2-bromo-4-methoxy-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513361
2-[(2-tert-butyl-4-ethylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366667
CID 19971957
CID 19971957

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene?
The IUPAC name of 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene (CID 102342844) is 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene.
What is the SMILES notation for 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene?
The canonical SMILES for 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene is CC(C)(C)c1cc(OCC(F)(F)C(F)C(F)(F)F)c(C(C)(C)C)cc1OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene?
The InChIKey is UKNPJXWPWBOWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F12O2/c1-17(2,3)11-7-14(36-10-20(27,28)16(24)22(32,33)34)12(18(4,5)6)8-13(11)35-9-19(25,26)15(23)21(29,30)31/h7-8,15-16H,9-10H2,1-6H3.
What are the key properties of 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene?
1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene has a molecular weight of 550.42 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,5-bis(2,2,3,4,4,4-hexafluorobutoxy)benzene is sourced from PubChem (CID 102342844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).