1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine

C197H283Cl2F3N4O2 — CID 159046546

IUPAC1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine
SMILESCC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CN(C)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(Cl)cc(C(C)(C)C)c1.Cc1cc(F)ccc1C(C)(C)C.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)c1C.Cc1cccc(Cl)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccnc(CO)c1C(C)(C)C
InChIInChI=1S/C12H19N.C12H16O.C12H18.2C11H15Cl.3C11H15F.C11H17NO.7C11H16.2C9H13N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-6-5-7-9(12)10(8)11(2,3)4;1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-12-9(7-13)10(8)11(2,3)4;4*1-9-6-5-7-10(8-9)11(2,3)4;3*1-9-7-5-6-8-10(9)11(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h6-9H,1-5H3;5-8H,1-4H3;6-8H,1-5H3;5*5-7H,1-4H3;5-6,13H,7H2,1-4H3;7*5-8H,1-4H3;2*4-7H,1-3H3
InChIKeyJWSOEKLELBDVFB-UHFFFAOYSA-N
MW2867.36 g/mol
LogP58.01
Rot. Bonds3

About 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine

1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine (PubChem CID 159046546) has the molecular formula C197H283Cl2F3N4O2 and a molecular weight of 2867.36 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine
PubChem CID159046546
Molecular FormulaC197H283Cl2F3N4O2
Molecular Weight2867.36 g/mol
Exact Mass2864.15
IUPAC Name1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine
SMILESCC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CN(C)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(Cl)cc(C(C)(C)C)c1.Cc1cc(F)ccc1C(C)(C)C.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)c1C.Cc1cccc(Cl)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccnc(CO)c1C(C)(C)C
InChIInChI=1S/C12H19N.C12H16O.C12H18.2C11H15Cl.3C11H15F.C11H17NO.7C11H16.2C9H13N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-6-5-7-9(12)10(8)11(2,3)4;1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-12-9(7-13)10(8)11(2,3)4;4*1-9-6-5-7-10(8-9)11(2,3)4;3*1-9-7-5-6-8-10(9)11(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h6-9H,1-5H3;5-8H,1-4H3;6-8H,1-5H3;5*5-7H,1-4H3;5-6,13H,7H2,1-4H3;7*5-8H,1-4H3;2*4-7H,1-3H3
InChIKeyJWSOEKLELBDVFB-UHFFFAOYSA-N
XLogP58.01
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms208
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002867.36
LogP ≤ 558.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine?
The IUPAC name of 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine (CID 159046546) is 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine.
What is the SMILES notation for 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine?
The canonical SMILES for 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine is CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CN(C)c1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(Cl)cc(C(C)(C)C)c1.Cc1cc(F)ccc1C(C)(C)C.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)c1C.Cc1cccc(Cl)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1ccnc(CO)c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine?
The InChIKey is JWSOEKLELBDVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C12H16O.C12H18.2C11H15Cl.3C11H15F.C11H17NO.7C11H16.2C9H13N/c1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-9-7-6-8-11(10(9)2)12(3,4)5;1-8-5-9(11(2,3)4)7-10(12)6-8;1-8-6-5-7-9(12)10(8)11(2,3)4;1-8-7-9(12)5-6-10(8)11(2,3)4;2*1-8-7-9(11(2,3)4)5-6-10(8)12;1-8-5-6-12-9(7-13)10(8)11(2,3)4;4*1-9-6-5-7-10(8-9)11(2,3)4;3*1-9-7-5-6-8-10(9)11(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h6-9H,1-5H3;5-8H,1-4H3;6-8H,1-5H3;5*5-7H,1-4H3;5-6,13H,7H2,1-4H3;7*5-8H,1-4H3;2*4-7H,1-3H3.
What are the key properties of 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine?
1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine has a molecular weight of 2867.36 g/mol, XLogP of 58.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-5-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;4-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2,3-dimethylbenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);tris(1-tert-butyl-2-methylbenzene);tetrakis(1-tert-butyl-3-methylbenzene);(3-tert-butyl-4-methyl-2-pyridinyl)methanol;1-(3-tert-butylphenyl)ethanone;3-tert-butylpyridine;4-tert-butylpyridine is sourced from PubChem (CID 159046546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).