tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane

C98H139Cl2F3N2O3 — CID 162154521

IUPACtert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane
SMILESC.CC(=O)Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CN(C)c1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H18O.C12H19N.C11H13F3.2C11H16O.2C10H13Cl.C10H14.C9H13N.CH4/c1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-6-4-9(8-12)5-7-10;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)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;/h5-7,9H,8H2,1-4H3;6-9H,1-5H3;4-7H,1-3H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;1H4
InChIKeyZLQMJHBFDWPXLW-UHFFFAOYSA-N
MW1521.10 g/mol
LogP28.91
Rot. Bonds5

About tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane

tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane (PubChem CID 162154521) has the molecular formula C98H139Cl2F3N2O3 and a molecular weight of 1521.10 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane
PubChem CID162154521
Molecular FormulaC98H139Cl2F3N2O3
Molecular Weight1521.10 g/mol
Exact Mass1519.01
IUPAC Nametert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane
SMILESC.CC(=O)Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CN(C)c1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H18O.C12H19N.C11H13F3.2C11H16O.2C10H13Cl.C10H14.C9H13N.CH4/c1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-6-4-9(8-12)5-7-10;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)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;/h5-7,9H,8H2,1-4H3;6-9H,1-5H3;4-7H,1-3H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;1H4
InChIKeyZLQMJHBFDWPXLW-UHFFFAOYSA-N
XLogP28.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001521.10
LogP ≤ 528.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane with MolForge

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Related Compounds

1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;2,4-dichloro-1-methylbenzene;1-fluoro-3-methylbenzene;methane;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylphenol;4-methylphenol;3-methylpyridine;4-methylpyridine;1-methyl-3-(trifluoromethyl)benzene;toluene;N,N,4-trimethylaniline;1,2-xylene;1,3-xylene;1,4-xylene
CID 157218310
1-Chloro-2-propan-2-ylbenzene;1-(4-chloro-3-propan-2-ylphenyl)ethanone;cumene;2,4-difluoro-1-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;bis(1-methyl-2-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;3-propan-2-ylaniline;propan-2-ylcyclopentane;2-propan-2-ylphenol;3-propan-2-ylphenol;1-(3-propan-2-ylphenyl)ethanol;1-(4-propan-2-ylphenyl)ethanol;1-(3-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;2,2,3-trimethylbutane
CID 158017380
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-benzyl-2-tert-butylbenzene;tert-butylbenzene;2-tert-butyl-1-chloro-4-fluoro-3-methylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-fluoro-2-methylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-methylbenzene;tetrakis(1-tert-butyl-2-methylbenzene);4-tert-butylphenol;4-(4-tert-butylphenyl)pyridine;1-tert-butyl-4-(trifluoromethoxy)benzene;1-tert-butyl-4-(trifluoromethyl)benzene;3-tert-butyl-N,N,4-trimethylaniline;methyl 4-tert-butylbenzoate
CID 160025906
1-Chloro-2-propan-2-ylbenzene;1-(4-chloro-3-propan-2-ylphenyl)ethanone;cumene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;methane;1-methoxy-4-propan-2-ylbenzene;bis(1-methyl-2-propan-2-ylbenzene);bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;3-propan-2-ylaniline;propan-2-ylcyclopentane;2-propan-2-ylphenol;3-propan-2-ylphenol;1-(3-propan-2-ylphenyl)ethanol;1-(4-propan-2-ylphenyl)ethanol;1-(3-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)ethanone;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene;2,2,3-trimethylbutane
CID 160419598
1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;2,4-dichloro-1-methylbenzene;1-fluoro-3-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;3-methylphenol;4-methylphenol;3-methylpyridine;4-methylpyridine;1-methyl-3-(trifluoromethyl)benzene;toluene;N,N,4-trimethylaniline;1,2-xylene;1,3-xylene;1,4-xylene
CID 160731554
1-Chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 160829857
1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-chloro-4-fluorobenzene;1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1,3-dichlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);(3-tert-butyl-4-methoxy-2-pyridinyl)methanol;tris(1-tert-butyl-2-methylbenzene);tris(1-tert-butyl-3-methylbenzene);1-(3-tert-butylphenyl)ethanone;4-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene
CID 160877218
1-Tert-butyl-2-chlorobenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;5-tert-butyl-2-methoxypyridine;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methylbenzene;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 162235255
1-Tert-butyl-2-chlorobenzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-methoxybenzene;bis(1-tert-butyl-2-methylbenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);5-tert-butyl-2-methylpyridine;(2-tert-butylphenyl)methanol;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 163684612
4-(4-tert-butylphenyl)-N-[4-[4-[4-(4-tert-butylphenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline;[3-cyclohexyl-5-[4-[4-[4-[4-(3-cyclohexyl-5-methoxyphenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenyl]methanol;4-(3-methyl-5-pyridin-2-ylphenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-[2,3,5,6-tetradeuterio-4-[4-[N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159809526
1,2-Ditert-butylbenzene;1,2-ditert-butyl-4-chlorobenzene;1,2-ditert-butyl-4-fluorobenzene;1,2-ditert-butyl-4-methoxybenzene;1,2-ditert-butyl-4-methylbenzene;2,3-ditert-butylpyridine
CID 160496717

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane?
The IUPAC name of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane (CID 162154521) is tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane.
What is the SMILES notation for tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane?
The canonical SMILES for tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane is C.CC(=O)Cc1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(CO)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(C(F)(F)F)c1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CN(C)c1ccc(C(C)(C)C)cc1.COc1cccc(C(C)(C)C)c1.
What is the InChIKey of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane?
The InChIKey is ZLQMJHBFDWPXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C12H19N.C11H13F3.2C11H16O.2C10H13Cl.C10H14.C9H13N.CH4/c1-10(14)8-11-6-5-7-12(9-11)13(2,3)4;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-10(2,3)8-5-4-6-9(7-8)11(12,13)14;1-11(2,3)9-6-5-7-10(8-9)12-4;1-11(2,3)10-6-4-9(8-12)5-7-10;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)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;/h5-7,9H,8H2,1-4H3;6-9H,1-5H3;4-7H,1-3H3;5-8H,1-4H3;4-7,12H,8H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;1H4.
What are the key properties of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane?
tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane has a molecular weight of 1521.10 g/mol, XLogP of 28.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-3-methoxybenzene;(4-tert-butylphenyl)methanol;1-(3-tert-butylphenyl)propan-2-one;3-tert-butylpyridine;1-tert-butyl-3-(trifluoromethyl)benzene;methane is sourced from PubChem (CID 162154521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).