4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene

C101H144ClF3O — CID 158365886

IUPAC4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene
SMILESCOc1cc(C)cc(C(C)(C)C)c1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H18O.C12H18.C11H15Cl.3C11H15F.3C11H16/c1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-6-10(2)8-11(7-9)12(3,4)5;3*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4/h6-8H,1-5H3;6-8H,1-5H3;4*5-7H,1-4H3;3*5-8H,1-4H3
InChIKeyGUADZPDUYGKVFE-UHFFFAOYSA-N
MW1466.71 g/mol
LogP31.02
Rot. Bonds1

About 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene

4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene (PubChem CID 158365886) has the molecular formula C101H144ClF3O and a molecular weight of 1466.71 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene
PubChem CID158365886
Molecular FormulaC101H144ClF3O
Molecular Weight1466.71 g/mol
Exact Mass1465.09
IUPAC Name4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene
SMILESCOc1cc(C)cc(C(C)(C)C)c1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H18O.C12H18.C11H15Cl.3C11H15F.3C11H16/c1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-6-10(2)8-11(7-9)12(3,4)5;3*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4/h6-8H,1-5H3;6-8H,1-5H3;4*5-7H,1-4H3;3*5-8H,1-4H3
InChIKeyGUADZPDUYGKVFE-UHFFFAOYSA-N
XLogP31.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001466.71
LogP ≤ 531.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene with MolForge

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Related Compounds

1-tert-butyl-2-fluoro-3-methylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-3-fluoro-5-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethoxy)benzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene
CID 159260029
1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-(4-fluorophenoxy)benzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-3-methylbenzene;bis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-(3-methylphenoxy)benzene;4-(4-tert-butylphenoxy)-1-fluoro-2-methylbenzene;methane
CID 162149733
1-tert-butyl-2-chloro-4-methylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dimethylbenzene;2-tert-butyl-1,4-dimethylbenzene;1-tert-butyl-2-fluoro-4-methylbenzene;bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);(2-tert-butylphenyl)methanol
CID 157439000
bis(tert-butylbenzene);1-tert-butyl-3-fluoro-5-methylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methoxybenzene);4-tert-butyl-1-methoxy-2-(trifluoromethyl)benzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;methane;1,3,5-tritert-butylbenzene
CID 159722061
1-bromo-4-tert-butylbenzene;tert-butylbenzene;4-tert-butylbenzonitrile;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3,5-difluorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-fluoro-4-methylbenzene;1-tert-butyl-4-methoxybenzene;pentakis(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;1-tert-butyl-4-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene
CID 161187572
1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene
CID 158267653
1-tert-butyl-4-chlorobenzene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethyl)benzene;6-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1,2-dimethylbenzene;1-tert-butyl-4-ethylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;4-tert-butylpyridine
CID 159541772
1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;bis(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene;methane
CID 159254629
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
4-tert-butyl-2-fluoro-1-methylbenzene;bis(1-tert-butyl-4-methylbenzene);4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene
CID 160780104
1-tert-butyl-5-chloro-2-methoxy-4-methylbenzene;1-tert-butyl-2,5-dimethoxy-4-methylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;1-tert-butyl-2-methoxy-4-methylbenzene;1-tert-butyl-4-methoxy-2-methylbenzene;2-tert-butyl-4-methoxy-1-methylbenzene
CID 158598794
bis(1-tert-butyl-3-chloro-2-fluoro-4-methylbenzene);1-tert-butyl-2-chloro-4-methylbenzene;bis(4-tert-butyl-2-chloro-1-methylbenzene);2-tert-butyl-1,3-dichlorobenzene;2-tert-butyl-1,3-dichloro-5-methylbenzene
CID 165052769

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene?
The IUPAC name of 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene (CID 158365886) is 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene is COc1cc(C)cc(C(C)(C)C)c1.Cc1cc(C)cc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(F)c(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene?
The InChIKey is GUADZPDUYGKVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C12H18.C11H15Cl.3C11H15F.3C11H16/c1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-6-10(2)8-11(7-9)12(3,4)5;3*1-8-5-6-9(7-10(8)12)11(2,3)4;1-8-5-6-10(12)9(7-8)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-9-6-5-7-10(8-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4/h6-8H,1-5H3;6-8H,1-5H3;4*5-7H,1-4H3;3*5-8H,1-4H3.
What are the key properties of 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene?
4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene has a molecular weight of 1466.71 g/mol, XLogP of 31.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene is sourced from PubChem (CID 158365886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).