2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine

C113H141Cl2F19N2O3 — CID 161420241

About 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine

2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine (PubChem CID 161420241) has the molecular formula C113H141Cl2F19N2O3 and a molecular weight of 2007.25 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine
• PubChem CID: 161420241
• Molecular Formula: C113H141Cl2F19N2O3
• Molecular Weight: 2007.25 g/mol
• Exact Mass: 2005.00
• IUPAC Name: 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine
• SMILES: CC(C)(C)c1c(F)cccc1Cl.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(Cl)ccc1F.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(F)cc1C(F)(F)F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1OC(F)(F)F.CC(C)(C)c1ccccc1OC(F)F.CC(C)(C)c1ccncc1C(F)(F)F.Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C11H12F4.C11H13F3O.C11H14F2O.C11H16.2C10H12ClF.C10H12F3N.2C10H12F2.C10H13F.C9H13NO/c1-10(2,3)8-5-4-7(12)6-9(8)11(13,14)15;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;1-11(2,3)8-6-4-5-7-9(8)14-10(12)13;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10(11)7-5-8/h4-6H,1-3H3;4-7H,1-3H3;4-7,10H,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;4-6H,1-3H3;2*4-6H,1-3H3;2*4-7H,1-3H3
• InChIKey: VWQBQVIAFDNUDD-UHFFFAOYSA-N
• XLogP: 37.12
• TPSA: 58.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2007.25
LogP ≤ 5	37.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine?

The IUPAC name of 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine (CID 161420241) is 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine?

The canonical SMILES for 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine is CC(C)(C)c1c(F)cccc1Cl.CC(C)(C)c1c(F)cccc1F.CC(C)(C)c1cc(Cl)ccc1F.CC(C)(C)c1cc(F)ccc1F.CC(C)(C)c1cc[n+]([O-])cc1.CC(C)(C)c1ccc(F)cc1C(F)(F)F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1OC(F)(F)F.CC(C)(C)c1ccccc1OC(F)F.CC(C)(C)c1ccncc1C(F)(F)F.Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine?

The InChIKey is VWQBQVIAFDNUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4.C11H13F3O.C11H14F2O.C11H16.2C10H12ClF.C10H12F3N.2C10H12F2.C10H13F.C9H13NO/c1-10(2,3)8-5-4-7(12)6-9(8)11(13,14)15;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;1-11(2,3)8-6-4-5-7-9(8)14-10(12)13;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-10(2,3)8-6-7(11)4-5-9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-9(2,3)8-4-6-10(11)7-5-8/h4-6H,1-3H3;4-7H,1-3H3;4-7,10H,1-3H3;5-8H,1-4H3;2*4-6H,1-3H3;4-6H,1-3H3;2*4-6H,1-3H3;2*4-7H,1-3H3.

What are the key properties of 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine?

2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine has a molecular weight of 2007.25 g/mol, XLogP of 37.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-4-chloro-1-fluorobenzene;2-tert-butyl-1,3-difluorobenzene;2-tert-butyl-1,4-difluorobenzene;1-tert-butyl-2-(difluoromethoxy)benzene;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluoro-2-(trifluoromethyl)benzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-oxidopyridin-1-ium;1-tert-butyl-2-(trifluoromethoxy)benzene;4-tert-butyl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 161420241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).