1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone

C167H224BrCl3F8O7 — CID 167607945

IUPAC1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone
SMILESCC(=O)c1ccccc1C(C)(C)C.CC(C)(C)c1cc(F)ccc1Cl.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(Cl)cc1O.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.COc1cc(Cl)ccc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(O)c1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H16O.C12H18.C11H15ClO.C11H16O.C11H16.C10H13Br.C10H12ClF.C10H13ClO.2C10H12F2.3C10H13F.3C10H14O/c1-9(13)10-7-5-6-8-11(10)12(2,3)4;1-9-7-6-8-10(2)11(9)12(3,4)5;1-11(2,3)9-6-5-8(12)7-10(9)13-4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-7(12)4-5-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h5-8H,1-4H3;6-8H,1-5H3;5-7H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-6H,1-3H3;3*4-7H,1-3H3;3*4-7,11H,1-3H3
InChIKeyKQJRDBLNKRZZDL-UHFFFAOYSA-N
MW2681.87 g/mol
LogP51.55
Rot. Bonds2

About 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone

1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone (PubChem CID 167607945) has the molecular formula C167H224BrCl3F8O7 and a molecular weight of 2681.87 g/mol. Its IUPAC name is 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone.

Molecular Properties

Compound Name1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone
PubChem CID167607945
Molecular FormulaC167H224BrCl3F8O7
Molecular Weight2681.87 g/mol
Exact Mass2677.53
IUPAC Name1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone
SMILESCC(=O)c1ccccc1C(C)(C)C.CC(C)(C)c1cc(F)ccc1Cl.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(Cl)cc1O.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.COc1cc(Cl)ccc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(O)c1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C12H16O.C12H18.C11H15ClO.C11H16O.C11H16.C10H13Br.C10H12ClF.C10H13ClO.2C10H12F2.3C10H13F.3C10H14O/c1-9(13)10-7-5-6-8-11(10)12(2,3)4;1-9-7-6-8-10(2)11(9)12(3,4)5;1-11(2,3)9-6-5-8(12)7-10(9)13-4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-7(12)4-5-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h5-8H,1-4H3;6-8H,1-5H3;5-7H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-6H,1-3H3;3*4-7H,1-3H3;3*4-7,11H,1-3H3
InChIKeyKQJRDBLNKRZZDL-UHFFFAOYSA-N
XLogP51.55
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms186
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002681.87
LogP ≤ 551.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone?
The IUPAC name of 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone (CID 167607945) is 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone.
What is the SMILES notation for 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone?
The canonical SMILES for 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone is CC(=O)c1ccccc1C(C)(C)C.CC(C)(C)c1cc(F)ccc1Cl.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(Cl)cc1O.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.COc1cc(Cl)ccc1C(C)(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1cccc(O)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone?
The InChIKey is KQJRDBLNKRZZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C12H18.C11H15ClO.C11H16O.C11H16.C10H13Br.C10H12ClF.C10H13ClO.2C10H12F2.3C10H13F.3C10H14O/c1-9(13)10-7-5-6-8-11(10)12(2,3)4;1-9-7-6-8-10(2)11(9)12(3,4)5;1-11(2,3)9-6-5-8(12)7-10(9)13-4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-6-7(12)4-5-9(8)11;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h5-8H,1-4H3;6-8H,1-5H3;5-7H,1-4H3;5-7,12H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-6,12H,1-3H3;2*4-6H,1-3H3;3*4-7H,1-3H3;3*4-7,11H,1-3H3.
What are the key properties of 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone?
1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone has a molecular weight of 2681.87 g/mol, XLogP of 51.55, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butylbenzene;2-tert-butyl-1-chloro-4-fluorobenzene;1-tert-butyl-4-chloro-2-methoxybenzene;2-tert-butyl-5-chlorophenol;1-tert-butyl-2,4-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;4-tert-butylphenol;1-(2-tert-butylphenyl)ethanone is sourced from PubChem (CID 167607945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).