1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine

C85H97Cl5F10N2O — CID 158921396

About 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine

1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine (PubChem CID 158921396) has the molecular formula C85H97Cl5F10N2O and a molecular weight of 1529.97 g/mol. Its IUPAC name is 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine
• PubChem CID: 158921396
• Molecular Formula: C85H97Cl5F10N2O
• Molecular Weight: 1529.97 g/mol
• Exact Mass: 1526.59
• IUPAC Name: 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine
• SMILES: CC(C)c1cc(C(F)(F)F)ccn1.CC(C)c1cc(F)cc(Cl)c1F.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1cccc(OC(F)(F)F)c1.Cc1cc(C)c(Cl)c(C(C)C)c1.Cc1cc(Cl)cc(C(C)C)c1C#N.Cc1cc(F)c(Cl)c(C(C)C)c1.Cc1cc(F)cc(C(C)C)c1Cl
• InChI: InChI=1S/C15H16.C11H12ClN.C11H15Cl.2C10H12ClF.C10H11F3O.C9H9ClF2.C9H10F3N/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-7(2)10-5-9(12)4-8(3)11(10)6-13;1-7(2)10-6-8(3)5-9(4)11(10)12;1-6(2)9-5-8(12)4-7(3)10(9)11;1-6(2)8-4-7(3)5-9(12)10(8)11;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-5(2)7-3-6(11)4-8(10)9(7)12;1-6(2)8-5-7(3-4-13-8)9(10,11)12/h3-12H,1-2H3;4-5,7H,1-3H3;5-7H,1-4H3;2*4-6H,1-3H3;3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3
• InChIKey: JHWNPDKCKCCXJT-UHFFFAOYSA-N
• XLogP: 30.70
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1529.97
LogP ≤ 5	30.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine?

The IUPAC name of 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine (CID 158921396) is 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine.

What is the SMILES notation for 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine?

The canonical SMILES for 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine is CC(C)c1cc(C(F)(F)F)ccn1.CC(C)c1cc(F)cc(Cl)c1F.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1cccc(OC(F)(F)F)c1.Cc1cc(C)c(Cl)c(C(C)C)c1.Cc1cc(Cl)cc(C(C)C)c1C#N.Cc1cc(F)c(Cl)c(C(C)C)c1.Cc1cc(F)cc(C(C)C)c1Cl.

What is the InChIKey of 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine?

The InChIKey is JHWNPDKCKCCXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C11H12ClN.C11H15Cl.2C10H12ClF.C10H11F3O.C9H9ClF2.C9H10F3N/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-7(2)10-5-9(12)4-8(3)11(10)6-13;1-7(2)10-6-8(3)5-9(4)11(10)12;1-6(2)9-5-8(12)4-7(3)10(9)11;1-6(2)8-4-7(3)5-9(12)10(8)11;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-5(2)7-3-6(11)4-8(10)9(7)12;1-6(2)8-5-7(3-4-13-8)9(10,11)12/h3-12H,1-2H3;4-5,7H,1-3H3;5-7H,1-4H3;2*4-6H,1-3H3;3-7H,1-2H3;3-5H,1-2H3;3-6H,1-2H3.

What are the key properties of 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine?

1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine has a molecular weight of 1529.97 g/mol, XLogP of 30.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2,5-difluoro-3-propan-2-ylbenzene;2-chloro-1,5-dimethyl-3-propan-2-ylbenzene;2-chloro-1-fluoro-5-methyl-3-propan-2-ylbenzene;2-chloro-5-fluoro-1-methyl-3-propan-2-ylbenzene;4-chloro-2-methyl-6-propan-2-ylbenzonitrile;1-phenyl-4-propan-2-ylbenzene;1-propan-2-yl-3-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 158921396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).