1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene

C71H97F3 — CID 164964500

IUPAC1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene
SMILESCc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)cc1.Cc1ccc(CC(C)(C)C(F)(F)F)cc1.Cc1ccc(CC(C)(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccccc1
InChIInChI=1S/C12H15F3.C12H18.2C11H16.C10H14.C8H10.C7H8/c1-9-4-6-10(7-5-9)8-11(2,3)12(13,14)15;1-10-5-7-11(8-6-10)9-12(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)10-6-4-9(3)5-7-10;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7/h4-7H,8H2,1-3H3;5-8H,9H2,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3
InChIKeyCHDOZQGCLGGMOZ-UHFFFAOYSA-N
MW1007.55 g/mol
LogP21.61
Rot. Bonds6

About 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene

1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene (PubChem CID 164964500) has the molecular formula C71H97F3 and a molecular weight of 1007.55 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene
PubChem CID164964500
Molecular FormulaC71H97F3
Molecular Weight1007.55 g/mol
Exact Mass1006.75
IUPAC Name1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene
SMILESCc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)cc1.Cc1ccc(CC(C)(C)C(F)(F)F)cc1.Cc1ccc(CC(C)(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccccc1
InChIInChI=1S/C12H15F3.C12H18.2C11H16.C10H14.C8H10.C7H8/c1-9-4-6-10(7-5-9)8-11(2,3)12(13,14)15;1-10-5-7-11(8-6-10)9-12(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)10-6-4-9(3)5-7-10;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7/h4-7H,8H2,1-3H3;5-8H,9H2,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3
InChIKeyCHDOZQGCLGGMOZ-UHFFFAOYSA-N
XLogP21.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.55
LogP ≤ 521.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene?
The IUPAC name of 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene (CID 164964500) is 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene is Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)cc1.Cc1ccc(CC(C)(C)C(F)(F)F)cc1.Cc1ccc(CC(C)(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccccc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene?
The InChIKey is CHDOZQGCLGGMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3.C12H18.2C11H16.C10H14.C8H10.C7H8/c1-9-4-6-10(7-5-9)8-11(2,3)12(13,14)15;1-10-5-7-11(8-6-10)9-12(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9(2)8-11-6-4-10(3)5-7-11;1-8(2)10-6-4-9(3)5-7-10;1-7-3-5-8(2)6-4-7;1-7-5-3-2-4-6-7/h4-7H,8H2,1-3H3;5-8H,9H2,1-4H3;5-8H,1-4H3;4-7,9H,8H2,1-3H3;4-8H,1-3H3;3-6H,1-2H3;2-6H,1H3.
What are the key properties of 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene?
1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene has a molecular weight of 1007.55 g/mol, XLogP of 21.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene is sourced from PubChem (CID 164964500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).