2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene

C78H86Cl8F17NO3 — CID 160877530

About 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene

2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene (PubChem CID 160877530) has the molecular formula C78H86Cl8F17NO3 and a molecular weight of 1692.14 g/mol. Its IUPAC name is 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene
• PubChem CID: 160877530
• Molecular Formula: C78H86Cl8F17NO3
• Molecular Weight: 1692.14 g/mol
• Exact Mass: 1687.38
• IUPAC Name: 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene
• SMILES: CC(C)(C)c1c(C(F)(F)F)cccc1C(F)(F)F.CC(C)(C)c1c(Cl)c(F)cc(F)c1Cl.CC(C)(C)c1c(Cl)cc(C#N)cc1Cl.CC(C)(C)c1c(Cl)cc(OC(F)(F)F)cc1Cl.CC(C)(C)c1ccccc1OC(F)(F)F.COc1cc(Cl)c(C(C)(C)C)c(Cl)c1.Cc1ccc(C(C)(C)C)c(C(F)(F)F)c1
• InChI: InChI=1S/C12H12F6.C12H15F3.C11H11Cl2F3O.C11H11Cl2N.C11H14Cl2O.C11H13F3O.C10H10Cl2F2/c1-10(2,3)9-7(11(13,14)15)5-4-6-8(9)12(16,17)18;1-8-5-6-9(11(2,3)4)10(7-8)12(13,14)15;1-10(2,3)9-7(12)4-6(5-8(9)13)17-11(14,15)16;1-11(2,3)10-8(12)4-7(6-14)5-9(10)13;1-11(2,3)10-8(12)5-7(14-4)6-9(10)13;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;1-10(2,3)7-8(11)5(13)4-6(14)9(7)12/h4-6H,1-3H3;5-7H,1-4H3;4-5H,1-3H3;4-5H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;4H,1-3H3
• InChIKey: SMPCBDUQVGXYQG-UHFFFAOYSA-N
• XLogP: 31.44
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1692.14
LogP ≤ 5	31.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene?

The IUPAC name of 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene (CID 160877530) is 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene.

What is the SMILES notation for 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene?

The canonical SMILES for 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene is CC(C)(C)c1c(C(F)(F)F)cccc1C(F)(F)F.CC(C)(C)c1c(Cl)c(F)cc(F)c1Cl.CC(C)(C)c1c(Cl)cc(C#N)cc1Cl.CC(C)(C)c1c(Cl)cc(OC(F)(F)F)cc1Cl.CC(C)(C)c1ccccc1OC(F)(F)F.COc1cc(Cl)c(C(C)(C)C)c(Cl)c1.Cc1ccc(C(C)(C)C)c(C(F)(F)F)c1.

What is the InChIKey of 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene?

The InChIKey is SMPCBDUQVGXYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6.C12H15F3.C11H11Cl2F3O.C11H11Cl2N.C11H14Cl2O.C11H13F3O.C10H10Cl2F2/c1-10(2,3)9-7(11(13,14)15)5-4-6-8(9)12(16,17)18;1-8-5-6-9(11(2,3)4)10(7-8)12(13,14)15;1-10(2,3)9-7(12)4-6(5-8(9)13)17-11(14,15)16;1-11(2,3)10-8(12)4-7(6-14)5-9(10)13;1-11(2,3)10-8(12)5-7(14-4)6-9(10)13;1-10(2,3)8-6-4-5-7-9(8)15-11(12,13)14;1-10(2,3)7-8(11)5(13)4-6(14)9(7)12/h4-6H,1-3H3;5-7H,1-4H3;4-5H,1-3H3;4-5H,1-3H3;5-6H,1-4H3;4-7H,1-3H3;4H,1-3H3.

What are the key properties of 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene?

2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene has a molecular weight of 1692.14 g/mol, XLogP of 31.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1,3-bis(trifluoromethyl)benzene;4-tert-butyl-3,5-dichlorobenzonitrile;3-tert-butyl-2,4-dichloro-1,5-difluorobenzene;2-tert-butyl-1,3-dichloro-5-methoxybenzene;2-tert-butyl-1,3-dichloro-5-(trifluoromethoxy)benzene;1-tert-butyl-4-methyl-2-(trifluoromethyl)benzene;1-tert-butyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 160877530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).