1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine

C75H97Cl2F6N3O3 — CID 160829857

About 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine

1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine (PubChem CID 160829857) has the molecular formula C75H97Cl2F6N3O3 and a molecular weight of 1273.51 g/mol. Its IUPAC name is 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine
• PubChem CID: 160829857
• Molecular Formula: C75H97Cl2F6N3O3
• Molecular Weight: 1273.51 g/mol
• Exact Mass: 1271.68
• IUPAC Name: 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine
• SMILES: CC(C)Cc1ccc(Cl)cc1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(Cl)nc1.CC(C)c1cccc(O)c1.COc1cccc(C(C)C)c1.COc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
• InChI: InChI=1S/C10H13Cl.2C10H14O.C10H14.2C9H10F3N.C9H12O.C8H10ClN/c1-8(2)7-9-3-5-10(11)6-4-9;2*1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-5-9(3)7-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(9)10-5-7/h3-6,8H,7H2,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;2*3-6H,1-2H3;3-7,10H,1-2H3;3-6H,1-2H3
• InChIKey: SGQRBVCQTAQOKJ-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 77.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.51
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine?

The IUPAC name of 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine (CID 160829857) is 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine.

What is the SMILES notation for 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine?

The canonical SMILES for 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine is CC(C)Cc1ccc(Cl)cc1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(Cl)nc1.CC(C)c1cccc(O)c1.COc1cccc(C(C)C)c1.COc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.

What is the InChIKey of 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine?

The InChIKey is SGQRBVCQTAQOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.2C10H14O.C10H14.2C9H10F3N.C9H12O.C8H10ClN/c1-8(2)7-9-3-5-10(11)6-4-9;2*1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-5-9(3)7-10;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(9)10-5-7/h3-6,8H,7H2,1-2H3;2*4-8H,1-3H3;4-8H,1-3H3;2*3-6H,1-2H3;3-7,10H,1-2H3;3-6H,1-2H3.

What are the key properties of 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine?

1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine has a molecular weight of 1273.51 g/mol, XLogP of 24.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-(2-methylpropyl)benzene;2-chloro-5-propan-2-ylpyridine;bis(1-methoxy-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylbenzene;3-propan-2-ylphenol;2-propan-2-yl-5-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 160829857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).