tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene

C95H128Cl3F3N4O2S — CID 161255453

IUPACtert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.Cc1cc(C)nc(C(C)C)n1.Cc1nccnc1C(C)C
InChIInChI=1S/2C10H13Cl.2C10H13F.C10H14O2S.C10H14.C9H11Cl.C9H11F.C9H14N2.C8H12N2/c1-10(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)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-10(2,3)9-7-5-4-6-8-9;2*1-7(2)8-5-3-4-6-9(8)10;1-6(2)9-10-7(3)5-8(4)11-9;1-6(2)8-7(3)9-4-5-10-8/h4*4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;2*3-7H,1-2H3;5-6H,1-4H3;4-6H,1-3H3
InChIKeyVBVSFADZBVGWJC-UHFFFAOYSA-N
MW1553.51 g/mol
LogP29.26
Rot. Bonds6

About tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene

tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene (PubChem CID 161255453) has the molecular formula C95H128Cl3F3N4O2S and a molecular weight of 1553.51 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Nametert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene
PubChem CID161255453
Molecular FormulaC95H128Cl3F3N4O2S
Molecular Weight1553.51 g/mol
Exact Mass1550.88
IUPAC Nametert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene
SMILESCC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.Cc1cc(C)nc(C(C)C)n1.Cc1nccnc1C(C)C
InChIInChI=1S/2C10H13Cl.2C10H13F.C10H14O2S.C10H14.C9H11Cl.C9H11F.C9H14N2.C8H12N2/c1-10(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)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-10(2,3)9-7-5-4-6-8-9;2*1-7(2)8-5-3-4-6-9(8)10;1-6(2)9-10-7(3)5-8(4)11-9;1-6(2)8-7(3)9-4-5-10-8/h4*4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;2*3-7H,1-2H3;5-6H,1-4H3;4-6H,1-3H3
InChIKeyVBVSFADZBVGWJC-UHFFFAOYSA-N
XLogP29.26
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001553.51
LogP ≤ 529.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene?
The IUPAC name of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene (CID 161255453) is tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene.
What is the SMILES notation for tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene?
The canonical SMILES for tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene is CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(F)c1.CC(C)(C)c1ccccc1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.Cc1cc(C)nc(C(C)C)n1.Cc1nccnc1C(C)C.
What is the InChIKey of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene?
The InChIKey is VBVSFADZBVGWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13Cl.2C10H13F.C10H14O2S.C10H14.C9H11Cl.C9H11F.C9H14N2.C8H12N2/c1-10(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)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-10(2,3)9-7-5-4-6-8-9;2*1-7(2)8-5-3-4-6-9(8)10;1-6(2)9-10-7(3)5-8(4)11-9;1-6(2)8-7(3)9-4-5-10-8/h4*4-7H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;2*3-7H,1-2H3;5-6H,1-4H3;4-6H,1-3H3.
What are the key properties of tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene?
tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene has a molecular weight of 1553.51 g/mol, XLogP of 29.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chlorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-chloro-2-propan-2-ylbenzene;4,6-dimethyl-2-propan-2-ylpyrimidine;1-fluoro-2-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;1-methylsulfonyl-3-propan-2-ylbenzene is sourced from PubChem (CID 161255453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).