1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene

C21H21F7 — CID 158547115

IUPAC1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene
SMILESCc1c(F)c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H21F7/c1-8-11(20(2,3)4)9(14(23)17(26)13(8)22)10-12(21(5,6)7)16(25)19(28)18(27)15(10)24/h1-7H3
InChIKeySUYLJHJVVVVJPU-UHFFFAOYSA-N
MW406.39 g/mol
LogP7.23
Rot. Bonds1

About 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene

1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene (PubChem CID 158547115) has the molecular formula C21H21F7 and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene
PubChem CID158547115
Molecular FormulaC21H21F7
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene
SMILESCc1c(F)c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H21F7/c1-8-11(20(2,3)4)9(14(23)17(26)13(8)22)10-12(21(5,6)7)16(25)19(28)18(27)15(10)24/h1-7H3
InChIKeySUYLJHJVVVVJPU-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzene
CID 158215736
1,2,4-trifluoro-3,5-dimethyl-6-(trifluoromethyl)benzene
CID 146848679
1,2,3,4,5,6,8-heptafluoro-7-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenyl]naphthalene
CID 121274455
1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
[2,3,6-trifluoro-5-methyl-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]phenyl]phosphane
CID 144766001
(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-fluoro-(2,3,4,5,6-pentafluorophenyl)borane
CID 140727428
4-tert-butyl-2,3,5,6-tetrafluorobenzenethiol
CID 144813855
1,2,4,5-tetrafluoro-3,6-dimethylbenzene
CID 160870042
2-tert-butyl-4,6-difluoro-5-iodo-3-methylaniline
CID 129197941
4-(3-tert-butyl-2,4,5-trifluoro-6-methylphenyl)butan-1-amine
CID 88873589
CID 163928810
CID 163928810
1-tert-butyl-4-(4-tert-butyl-2,3,5,6-tetrafluorophenoxy)-2,3,5,6-tetrafluorobenzene
CID 122472031

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene?
The IUPAC name of 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene (CID 158547115) is 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene.
What is the SMILES notation for 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene?
The canonical SMILES for 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene is Cc1c(F)c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene?
The InChIKey is SUYLJHJVVVVJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F7/c1-8-11(20(2,3)4)9(14(23)17(26)13(8)22)10-12(21(5,6)7)16(25)19(28)18(27)15(10)24/h1-7H3.
What are the key properties of 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene?
1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene has a molecular weight of 406.39 g/mol, XLogP of 7.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-tert-butyl-3,4,5,6-tetrafluorophenyl)-3,4,5-trifluoro-6-methylbenzene is sourced from PubChem (CID 158547115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).