Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene

C₂₄₆H₃₇₇Br₂Cl₉F₁₈O₅S — CID 158112039

About Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene

Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene (PubChem CID 158112039) has the molecular formula C₂₄₆H₃₇₇Br₂Cl₉F₁₈O₅S and a molecular weight of 4267.63 g/mol. Its IUPAC name is anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene.

Molecular Properties

• Compound Name: Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene
• PubChem CID: 158112039
• Molecular Formula: C₂₄₆H₃₇₇Br₂Cl₉F₁₈O₅S
• Molecular Weight: 4267.63 g/mol
• Exact Mass: 4258.42
• IUPAC Name: anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene
• SMILES: Brc1ccccc1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.COc1cccc(OC)c1.COc1ccccc1.CSc1ccccc1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1ccccc1.Cc1ccccc1C.Clc1cccc(Br)c1.Clc1cccc(Cl)c1.Clc1ccccc1.Clc1ccccc1Cl.FC(F)(F)c1cccc(C(F)(F)F)c1.FC(F)(F)c1cccc(Cl)c1.FC(F)(F)c1ccccc1.Fc1cccc(Cl)c1.Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1F.OCc1ccccc1CO
• InChI: InChI=1S/C10H14.C8H4F6.2C8H10O2.2C8H10.C7H4ClF3.C7H7Cl.C7H5F3.C7H8O.C7H8S.C7H8.C6H4BrCl.C6H5Br.2C6H4Cl2.C6H4ClF.C6H5Cl.2C6H4F2.C6H5F.20C5H12/c1-10(2,3)9-7-5-4-6-8-9;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-9-7-4-3-5-8(6-7)10-2;9-5-7-3-1-2-4-8(7)6-10;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;8-6-3-1-2-5(4-6)7(9,10)11;1-6-3-2-4-7(8)5-6;8-7(9,10)6-4-2-1-3-5-6;2*1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;20*1-5(2,3)4/h4-8H,1-3H3;1-4H;3-6H,1-2H3;1-4,9-10H,5-6H2;2*3-6H,1-2H3;1-4H;2-5H,1H3;1-5H;2*2-6H,1H3;2-6H,1H3;1-4H;1-5H;3*1-4H;1-5H;2*1-4H;1-5H;20*1-4H3
• InChIKey: FQNZULBBJFKSGW-UHFFFAOYSA-N
• XLogP: 91.66
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 281
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	4267.63
LogP ≤ 5	91.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene?

The IUPAC name of Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene (CID 158112039) is anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene.

What is the SMILES notation for Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene?

The canonical SMILES for Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene is Brc1ccccc1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccccc1.COc1cccc(OC)c1.COc1ccccc1.CSc1ccccc1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1ccccc1.Cc1ccccc1C.Clc1cccc(Br)c1.Clc1cccc(Cl)c1.Clc1ccccc1.Clc1ccccc1Cl.FC(F)(F)c1cccc(C(F)(F)F)c1.FC(F)(F)c1cccc(Cl)c1.FC(F)(F)c1ccccc1.Fc1cccc(Cl)c1.Fc1cccc(F)c1.Fc1ccccc1.Fc1ccccc1F.OCc1ccccc1CO.

What is the InChIKey of Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene?

The InChIKey is FQNZULBBJFKSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H4F6.2C8H10O2.2C8H10.C7H4ClF3.C7H7Cl.C7H5F3.C7H8O.C7H8S.C7H8.C6H4BrCl.C6H5Br.2C6H4Cl2.C6H4ClF.C6H5Cl.2C6H4F2.C6H5F.20C5H12/c1-10(2,3)9-7-5-4-6-8-9;9-7(10,11)5-2-1-3-6(4-5)8(12,13)14;1-9-7-4-3-5-8(6-7)10-2;9-5-7-3-1-2-4-8(7)6-10;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;8-6-3-1-2-5(4-6)7(9,10)11;1-6-3-2-4-7(8)5-6;8-7(9,10)6-4-2-1-3-5-6;2*1-8-7-5-3-2-4-6-7;1-7-5-3-2-4-6-7;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(8)4-5;7-6-4-2-1-3-5-6;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;20*1-5(2,3)4/h4-8H,1-3H3;1-4H;3-6H,1-2H3;1-4,9-10H,5-6H2;2*3-6H,1-2H3;1-4H;2-5H,1H3;1-5H;2*2-6H,1H3;2-6H,1H3;1-4H;1-5H;3*1-4H;1-5H;2*1-4H;1-5H;20*1-4H3.

What are the key properties of Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene?

Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene has a molecular weight of 4267.63 g/mol, XLogP of 91.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Anisole;1,3-bis(trifluoromethyl)benzene;bromobenzene;1-bromo-3-chlorobenzene;tert-butylbenzene;chlorobenzene;1-chloro-3-fluorobenzene;1-chloro-3-methylbenzene;1-chloro-3-(trifluoromethyl)benzene;1,2-dichlorobenzene;1,3-dichlorobenzene;1,2-difluorobenzene;1,3-difluorobenzene;1,3-dimethoxybenzene;icosakis(2,2-dimethylpropane);fluorobenzene;[2-(hydroxymethyl)phenyl]methanol;methylsulfanylbenzene;toluene;trifluoromethylbenzene;1,2-xylene;1,3-xylene is sourced from PubChem (CID 158112039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158112039 — identifiers, structure, computed properties (public domain)

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