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

C168H227BrClF8NO — CID 161187572

IUPAC1-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
SMILESCC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(F)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C11H13F3.C11H15F.C11H13N.C11H16O.6C11H16.C10H13Br.C10H13Cl.C10H12F2.C10H13F.C10H14.C8H9F/c1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-8-5-6-9(10(12)7-8)11(2,3)4;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;5*1-9-6-5-7-10(8-9)11(2,3)4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-6-3-4-7(2)8(9)5-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;6*5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;3-5H,1-2H3
InChIKeyUTHBCJBOXHLXQX-UHFFFAOYSA-N
MW2544.01 g/mol
LogP52.23
Rot. Bonds1

About 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

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 (PubChem CID 161187572) has the molecular formula C168H227BrClF8NO and a molecular weight of 2544.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID161187572
Molecular FormulaC168H227BrClF8NO
Molecular Weight2544.01 g/mol
Exact Mass2540.65
IUPAC Name1-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
SMILESCC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(F)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1
InChIInChI=1S/C11H13F3.C11H15F.C11H13N.C11H16O.6C11H16.C10H13Br.C10H13Cl.C10H12F2.C10H13F.C10H14.C8H9F/c1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-8-5-6-9(10(12)7-8)11(2,3)4;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;5*1-9-6-5-7-10(8-9)11(2,3)4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-6-3-4-7(2)8(9)5-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;6*5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;3-5H,1-2H3
InChIKeyUTHBCJBOXHLXQX-UHFFFAOYSA-N
XLogP52.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002544.01
LogP ≤ 552.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(F)cc(F)c1.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(C#N)cc1.CC(C)(C)c1ccc(C(F)(F)F)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1F.COc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)c(F)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(F)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is UTHBCJBOXHLXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C11H15F.C11H13N.C11H16O.6C11H16.C10H13Br.C10H13Cl.C10H12F2.C10H13F.C10H14.C8H9F/c1-10(2,3)8-4-6-9(7-5-8)11(12,13)14;1-8-5-6-9(10(12)7-8)11(2,3)4;1-11(2,3)10-6-4-9(8-12)5-7-10;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;5*1-9-6-5-7-10(8-9)11(2,3)4;2*1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-4-8(11)6-9(12)5-7;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-6-3-4-7(2)8(9)5-6/h4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;5-8H,1-4H3;6*5-8H,1-4H3;2*4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;3-5H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2544.01 g/mol, XLogP of 52.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161187572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).