1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane

C54H90F2O — CID 159076495

IUPAC1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane
SMILESCC.CC.CC.CC.COc1c(C)cccc1C(C)(C)C.Cc1c(F)ccc(C(C)(C)C)c1F.Cc1ccc(C(C)(C)C)cc1C.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18O.C12H18.C11H14F2.C11H16.4C2H6/c1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-9-6-7-11(8-10(9)2)12(3,4)5;1-7-9(12)6-5-8(10(7)13)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;4*1-2/h6-8H,1-5H3;6-8H,1-5H3;5-6H,1-4H3;5-8H,1-4H3;4*1-2H3
InChIKeyKAHVOGYRWROOKJ-UHFFFAOYSA-N
MW793.31 g/mol
LogP17.87
Rot. Bonds1

About 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane

1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane (PubChem CID 159076495) has the molecular formula C54H90F2O and a molecular weight of 793.31 g/mol. Its IUPAC name is 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane.

Molecular Properties

Compound Name1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane
PubChem CID159076495
Molecular FormulaC54H90F2O
Molecular Weight793.31 g/mol
Exact Mass792.70
IUPAC Name1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane
SMILESCC.CC.CC.CC.COc1c(C)cccc1C(C)(C)C.Cc1c(F)ccc(C(C)(C)C)c1F.Cc1ccc(C(C)(C)C)cc1C.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C12H18O.C12H18.C11H14F2.C11H16.4C2H6/c1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-9-6-7-11(8-10(9)2)12(3,4)5;1-7-9(12)6-5-8(10(7)13)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;4*1-2/h6-8H,1-5H3;6-8H,1-5H3;5-6H,1-4H3;5-8H,1-4H3;4*1-2H3
InChIKeyKAHVOGYRWROOKJ-UHFFFAOYSA-N
XLogP17.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.31
LogP ≤ 517.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane?
The IUPAC name of 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane (CID 159076495) is 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane.
What is the SMILES notation for 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane?
The canonical SMILES for 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane is CC.CC.CC.CC.COc1c(C)cccc1C(C)(C)C.Cc1c(F)ccc(C(C)(C)C)c1F.Cc1ccc(C(C)(C)C)cc1C.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane?
The InChIKey is KAHVOGYRWROOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C12H18.C11H14F2.C11H16.4C2H6/c1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-9-6-7-11(8-10(9)2)12(3,4)5;1-7-9(12)6-5-8(10(7)13)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;4*1-2/h6-8H,1-5H3;6-8H,1-5H3;5-6H,1-4H3;5-8H,1-4H3;4*1-2H3.
What are the key properties of 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane?
1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane has a molecular weight of 793.31 g/mol, XLogP of 17.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,4-difluoro-3-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methylbenzene;ethane is sourced from PubChem (CID 159076495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).