2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid

C77H87Cl3F17N2O4+ — CID 159053492

About 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid

2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid (PubChem CID 159053492) has the molecular formula C77H87Cl3F17N2O4+ and a molecular weight of 1533.88 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid
• PubChem CID: 159053492
• Molecular Formula: C77H87Cl3F17N2O4+
• Molecular Weight: 1533.88 g/mol
• Exact Mass: 1531.55
• IUPAC Name: 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid
• SMILES: CC(C)c1ccc(C(=O)O)nc1.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(C(F)(F)F)cc1Cl.CC(C)c1ccc(Cl)cc1C(F)(F)F.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(F)cc1Cl.CC(C)c1ccc[n+](O)c1.COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C11H10F6.2C10H10ClF3.C10H10F4.C10H14O.C9H10ClF.C9H11NO2.C8H12NO/c1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)8-4-3-7(11)5-9(8)10;1-6(2)7-3-4-8(9(11)12)10-5-7;1-7(2)8-4-3-5-9(10)6-8/h3-6H,1-2H3;3*3-6H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3,(H,11,12);3-7,10H,1-2H3/q;;;;;;;+1
• InChIKey: QRCPKXRGSUJUHR-UHFFFAOYSA-N
• XLogP: 27.44
• TPSA: 83.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1533.88
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid?

The IUPAC name of 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid (CID 159053492) is 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid.

What is the SMILES notation for 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid?

The canonical SMILES for 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid is CC(C)c1ccc(C(=O)O)nc1.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(C(F)(F)F)cc1Cl.CC(C)c1ccc(Cl)cc1C(F)(F)F.CC(C)c1ccc(F)cc1C(F)(F)F.CC(C)c1ccc(F)cc1Cl.CC(C)c1ccc[n+](O)c1.COc1ccc(C(C)C)cc1.

What is the InChIKey of 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid?

The InChIKey is QRCPKXRGSUJUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6.2C10H10ClF3.C10H10F4.C10H14O.C9H10ClF.C9H11NO2.C8H12NO/c1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-6(2)8-4-3-7(5-9(8)11)10(12,13)14;1-6(2)8-4-3-7(11)5-9(8)10(12,13)14;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)8-4-3-7(11)5-9(8)10;1-6(2)7-3-4-8(9(11)12)10-5-7;1-7(2)8-4-3-5-9(10)6-8/h3-6H,1-2H3;3*3-6H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3,(H,11,12);3-7,10H,1-2H3/q;;;;;;;+1.

What are the key properties of 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid?

2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid has a molecular weight of 1533.88 g/mol, XLogP of 27.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;1-hydroxy-3-propan-2-ylpyridin-1-ium;1-methoxy-4-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;5-propan-2-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 159053492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).