1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene

C191H246Br3Cl3FNOS — CID 162044318

IUPAC1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene
SMILESCC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)c1ccc(-c2ccc(F)cc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(Br)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1-c1ccccc1.CC(C)(C)c1ccccc1Br.CC(C)(C)c1cccs1.Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(C)c1Cl
InChIInChI=1S/C18H21Cl.C16H17F.C16H18.C16H24.C16H18.C14H21NO.C14H16.C12H18.C11H15Cl.3C10H13Br.C10H13Cl.C10H14.C8H12S/c1-12-10-15(11-13(2)17(12)19)14-6-8-16(9-7-14)18(3,4)5;1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(17)11-7-13;1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;2*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-9-4-6-10(12)7-5-9;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)9-7-5-4-6-8-9;1-8(2,3)7-5-4-6-9-7/h6-11H,1-5H3;4-11H,1-3H3;4-12H,1-3H3;9-13H,4-8H2,1-3H3;4-12H,1-3H3;4-7H,8-11H2,1-3H3;4-10H,1-3H3;4-8H,9-10H2,1-3H3;4-7H,8H2,1-3H3;4*4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyYXROFKSCRBNCMH-UHFFFAOYSA-N
MW2969.21 g/mol
LogP60.50
Rot. Bonds9

About 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene

1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene (PubChem CID 162044318) has the molecular formula C191H246Br3Cl3FNOS and a molecular weight of 2969.21 g/mol. Its IUPAC name is 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene.

Molecular Properties

Compound Name1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene
PubChem CID162044318
Molecular FormulaC191H246Br3Cl3FNOS
Molecular Weight2969.21 g/mol
Exact Mass2962.55
IUPAC Name1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene
SMILESCC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)c1ccc(-c2ccc(F)cc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(Br)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1-c1ccccc1.CC(C)(C)c1ccccc1Br.CC(C)(C)c1cccs1.Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(C)c1Cl
InChIInChI=1S/C18H21Cl.C16H17F.C16H18.C16H24.C16H18.C14H21NO.C14H16.C12H18.C11H15Cl.3C10H13Br.C10H13Cl.C10H14.C8H12S/c1-12-10-15(11-13(2)17(12)19)14-6-8-16(9-7-14)18(3,4)5;1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(17)11-7-13;1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;2*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-9-4-6-10(12)7-5-9;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)9-7-5-4-6-8-9;1-8(2,3)7-5-4-6-9-7/h6-11H,1-5H3;4-11H,1-3H3;4-12H,1-3H3;9-13H,4-8H2,1-3H3;4-12H,1-3H3;4-7H,8-11H2,1-3H3;4-10H,1-3H3;4-8H,9-10H2,1-3H3;4-7H,8H2,1-3H3;4*4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3
InChIKeyYXROFKSCRBNCMH-UHFFFAOYSA-N
XLogP60.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms201
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002969.21
LogP ≤ 560.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene?
The IUPAC name of 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene (CID 162044318) is 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene.
What is the SMILES notation for 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene?
The canonical SMILES for 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene is CC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)c1ccc(-c2ccc(F)cc2)cc1.CC(C)(C)c1ccc(-c2ccccc2)cc1.CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc(Br)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1-c1ccccc1.CC(C)(C)c1ccccc1Br.CC(C)(C)c1cccs1.Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(C)c1Cl.
What is the InChIKey of 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene?
The InChIKey is YXROFKSCRBNCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl.C16H17F.C16H18.C16H24.C16H18.C14H21NO.C14H16.C12H18.C11H15Cl.3C10H13Br.C10H13Cl.C10H14.C8H12S/c1-12-10-15(11-13(2)17(12)19)14-6-8-16(9-7-14)18(3,4)5;1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(17)11-7-13;1-16(2,3)15-12-8-7-11-14(15)13-9-5-4-6-10-13;2*1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-9-4-6-10(12)7-5-9;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)9-7-5-4-6-8-9;1-8(2,3)7-5-4-6-9-7/h6-11H,1-5H3;4-11H,1-3H3;4-12H,1-3H3;9-13H,4-8H2,1-3H3;4-12H,1-3H3;4-7H,8-11H2,1-3H3;4-10H,1-3H3;4-8H,9-10H2,1-3H3;4-7H,8H2,1-3H3;4*4-7H,1-3H3;4-8H,1-3H3;4-6H,1-3H3.
What are the key properties of 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene?
1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene has a molecular weight of 2969.21 g/mol, XLogP of 60.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-tert-butylbenzene;1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;tert-butylbenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-(4-fluorophenyl)benzene;2-tert-butylnaphthalene;1-tert-butyl-2-phenylbenzene;1-tert-butyl-4-phenylbenzene;5-(4-tert-butylphenyl)-2-chloro-1,3-dimethylbenzene;4-(4-tert-butylphenyl)morpholine;2-tert-butylthiophene;1-chloro-4-(2,2-dimethylpropyl)benzene;3,3-dimethylbutylbenzene is sourced from PubChem (CID 162044318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).