1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene

C94H130ClF6NO2S — CID 161438150

IUPAC1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.COc1cc(C(C)(C)C)c(F)cn1.COc1cccc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)s1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1
InChIInChI=1S/4C11H15F.C11H16O.C10H13Cl.C10H14FNO.C10H13F.C9H14S/c1-8-7-9(11(2,3)4)5-6-10(8)12;3*1-8-5-6-10(12)9(7-8)11(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-5-9(13-4)12-6-8(7)11;1-10(2,3)8-4-6-9(11)7-5-8;1-7-5-6-8(10-7)9(2,3)4/h4*5-7H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;5-6H,1-4H3
InChIKeyVYXOFIGQZOQMJQ-UHFFFAOYSA-N
MW1487.59 g/mol
LogP29.36
Rot. Bonds2

About 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene

1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene (PubChem CID 161438150) has the molecular formula C94H130ClF6NO2S and a molecular weight of 1487.59 g/mol. Its IUPAC name is 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene.

Molecular Properties

Compound Name1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene
PubChem CID161438150
Molecular FormulaC94H130ClF6NO2S
Molecular Weight1487.59 g/mol
Exact Mass1485.94
IUPAC Name1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.COc1cc(C(C)(C)C)c(F)cn1.COc1cccc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)s1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1
InChIInChI=1S/4C11H15F.C11H16O.C10H13Cl.C10H14FNO.C10H13F.C9H14S/c1-8-7-9(11(2,3)4)5-6-10(8)12;3*1-8-5-6-10(12)9(7-8)11(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-5-9(13-4)12-6-8(7)11;1-10(2,3)8-4-6-9(11)7-5-8;1-7-5-6-8(10-7)9(2,3)4/h4*5-7H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;5-6H,1-4H3
InChIKeyVYXOFIGQZOQMJQ-UHFFFAOYSA-N
XLogP29.36
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001487.59
LogP ≤ 529.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene with MolForge

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Related Compounds

1-Chloro-4-(1-cyclohexylethyl)benzene;1-chloro-4-[1-[3-(1,1-difluoroethoxy)phenyl]ethyl]benzene;1-[1-(4-chlorophenyl)ethyl]-3-fluoro-5-methylbenzene;1-fluoro-4-[1-(4-fluorophenyl)ethyl]benzene;1-fluoro-3-[1-(4-fluorophenyl)ethyl]-5-methylbenzene;bis(1-phenylethylbenzene);3-(1-phenylethyl)pyridine
CID 157208113
2-Chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
CID 157480403
Benzene;1-bromo-4-tert-butylbenzene;1-tert-butyl-4-chloro-2-fluorobenzene;3-tert-butyl-2-chloropyridine;1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methoxybenzene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;molecular fluorine;toluene;tetrachloride
CID 157606671
1-Tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-2-chloro-4-methoxybenzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-5-chlorothiophene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;3-tert-butylpyridine;2-tert-butylthiophene;1-tert-butyl-3-(trifluoromethyl)benzene;toluene
CID 157790726
2-Chloro-4-[4-(2,2-dimethylpropyl)phenyl]thiophene;2-chloro-5-[4-(2,2-dimethylpropyl)phenyl]thiophene;1-(2,2-dimethylpropyl)-4-(3-ethylphenyl)benzene;1-(2,2-dimethylpropyl)-4-(4-ethylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[3-(methoxymethyl)phenyl]benzene;1-(2,2-dimethylpropyl)-4-(3-methoxyphenyl)benzene;1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)benzene;[3-[4-(2,2-dimethylpropyl)phenyl]phenyl]methanol;3-[4-(2,2-dimethylpropyl)phenyl]pyridine;4-[4-(2,2-dimethylpropyl)phenyl]pyridine;1-(2,2-dimethylpropyl)-4-[3-(trifluoromethyl)phenyl]benzene;1-(2,2-dimethylpropyl)-4-[4-(trifluoromethyl)phenyl]benzene
CID 158847347
1-Chloro-3-[4-(2,2-dimethylpropyl)phenyl]benzene;1-chloro-4-[4-(2,2-dimethylpropyl)phenyl]benzene;2-chloro-4-[4-(2,2-dimethylpropyl)phenyl]thiophene;2-chloro-5-[4-(2,2-dimethylpropyl)phenyl]thiophene;1-(2,2-dimethylpropyl)-4-(3-ethylphenyl)benzene;1-(2,2-dimethylpropyl)-4-(4-ethylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[3-(methoxymethyl)phenyl]benzene;1-(2,2-dimethylpropyl)-4-(3-methoxyphenyl)benzene;1-(2,2-dimethylpropyl)-4-(4-methoxyphenyl)benzene;4-(2,2-dimethylpropyl)-2-methyl-1-phenylbenzene;[3-[4-(2,2-dimethylpropyl)phenyl]phenyl]methanol;3-[4-(2,2-dimethylpropyl)phenyl]pyridine;4-[4-(2,2-dimethylpropyl)phenyl]pyridine;1-(2,2-dimethylpropyl)-4-[3-(trifluoromethyl)phenyl]benzene;1-(2,2-dimethylpropyl)-4-[4-(trifluoromethyl)phenyl]benzene
CID 160033737
4-Tert-butyl-1-chloro-2-(1-fluoroethoxy)benzene;4-tert-butyl-1-chloro-2-(1-fluoroethyl)benzene;4-tert-butyl-1-chloro-2-methylbenzene;bis(1-tert-butyl-3-(1,1-difluoroethyl)benzene);4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-2,3-dimethylthiophene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-(1-fluoroethyl)benzene;4-tert-butyl-1-fluoro-2-(1-fluoroethyl)benzene;1-tert-butyl-3-fluoro-5-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-2-fluoro-3-(trifluoromethyl)benzene;1-tert-butyl-3-methylbenzene;tris(2-tert-butyl-5-methylthiophene);4-tert-butyl-2-(trifluoromethyl)pyridine
CID 160868134
1-(Cyclohexylmethylidene)-4-propan-2-ylcyclohexane;2,4-dichloro-1-[(4-propan-2-ylcyclohexylidene)methyl]benzene;1-(2,2-dimethylpropylidene)-4-propan-2-ylcyclohexane;1-(2-ethylbutylidene)-4-propan-2-ylcyclohexane;1-(2-methylpropylidene)-4-propan-2-ylcyclohexane;4-[(4-propan-2-ylcyclohexylidene)methyl]oxane;3-[(4-propan-2-ylcyclohexylidene)methyl]pyridine;4-[(4-propan-2-ylcyclohexylidene)methyl]pyridine;2-[(4-propan-2-ylcyclohexylidene)methyl]thiophene;3-[(4-propan-2-ylcyclohexylidene)methyl]thiophene;1-[(4-propan-2-ylcyclohexylidene)methyl]-3-(trifluoromethoxy)benzene;1-[(4-propan-2-ylcyclohexylidene)methyl]-4-(trifluoromethoxy)benzene
CID 161982399
2-Chloro-1-methyl-4-propan-2-ylbenzene;cumene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;bis(2-fluoro-1-methyl-4-propan-2-ylbenzene);methane;2-methylbutane;3-methylbutylbenzene;2-methylpropane;tris(1-methyl-4-propan-2-ylbenzene);1-phenyl-3-propan-2-ylbenzene;5-propan-2-ylbicyclo[2.2.1]hept-2-ene;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;(2-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
CID 162100577
5-tert-butyl-2,3-difluoropyridine;bis(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;(3-tert-butylphenoxy)-pentafluoro-lambda6-sulfane;(3-tert-butylphenyl)-pentafluoro-lambda6-sulfane;1-chloro-2,4-difluoro-5-propan-2-ylbenzene;1,3-difluoro-5-methyl-2-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylbenzene;7-methyl-5-propan-2-yl-3,4-dihydro-2H-chromene
CID 158440167
1-chloro-3-methyl-5-(3-methylbutan-2-yl)benzene;1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;2-(3,4-difluoro-5-methylphenyl)-3-methylbutan-1-ol;1-fluoro-3-(3-methylbutan-2-yl)benzene;1-fluoro-2-methyl-4-(3-methylbutan-2-yl)benzene;bis(1-fluoro-3-methyl-5-(3-methylbutan-2-yl)benzene);3-fluoro-2-methyl-5-(3-methylbutan-2-yl)pyridine;2-(3-fluoro-5-methylphenyl)-3-methylbutan-1-ol;6-fluoro-4-propan-2-yl-3,4-dihydro-2H-chromene;methane;3-methylbutan-2-ylbenzene;bis(1-methyl-4-(3-methylbutan-2-yl)benzene);2-methyl-5-(3-methylbutan-2-yl)thiophene;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 159882898
tert-butylbenzene;5-tert-butyl-2,3-difluoropyridine;1-tert-butyl-3-fluorobenzene;1-tert-butyl-3-fluoro-5-methylbenzene;tris(1-tert-butyl-4-methylbenzene);2-tert-butyl-5-methylthiophene;(3-tert-butylphenyl)-pentafluoro-lambda6-sulfane;1-chloro-3-methyl-5-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;7-fluoro-5-propan-2-yl-3,4-dihydro-2H-chromene;methane;1-methyl-4-propan-2-ylbenzene;pentafluoro-[2-(4-fluorophenyl)-3-methylbutoxy]-lambda6-sulfane
CID 160045758

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene?
The IUPAC name of 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene (CID 161438150) is 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene.
What is the SMILES notation for 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene?
The canonical SMILES for 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene is CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.COc1cc(C(C)(C)C)c(F)cn1.COc1cccc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)s1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1.Cc1ccc(F)c(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene?
The InChIKey is VYXOFIGQZOQMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H15F.C11H16O.C10H13Cl.C10H14FNO.C10H13F.C9H14S/c1-8-7-9(11(2,3)4)5-6-10(8)12;3*1-8-5-6-10(12)9(7-8)11(2,3)4;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-5-9(13-4)12-6-8(7)11;1-10(2,3)8-4-6-9(11)7-5-8;1-7-5-6-8(10-7)9(2,3)4/h4*5-7H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;5-6H,1-4H3.
What are the key properties of 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene?
1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene has a molecular weight of 1487.59 g/mol, XLogP of 29.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chlorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-5-fluoro-2-methoxypyridine;tris(2-tert-butyl-1-fluoro-4-methylbenzene);4-tert-butyl-1-fluoro-2-methylbenzene;1-tert-butyl-3-methoxybenzene;2-tert-butyl-5-methylthiophene is sourced from PubChem (CID 161438150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).