1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine

C₁₀₂H₁₁₉ClF₃N₅ — CID 159219995

About 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine

1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine (PubChem CID 159219995) has the molecular formula C₁₀₂H₁₁₉ClF₃N₅ and a molecular weight of 1507.56 g/mol. Its IUPAC name is 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine
• PubChem CID: 159219995
• Molecular Formula: C₁₀₂H₁₁₉ClF₃N₅
• Molecular Weight: 1507.56 g/mol
• Exact Mass: 1505.91
• IUPAC Name: 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine
• SMILES: CC(C)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(-c2cncnc2)cc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.Cc1cc(-c2ccc(C(C)C)cc2)ccn1
• InChI: InChI=1S/C16H14ClF3.C15H17N.C15H22.C15H16.C14H15N.C14H21N.C13H14N2/c1-10(2)11-3-5-12(6-4-11)13-7-8-15(17)14(9-13)16(18,19)20;1-11(2)13-4-6-14(7-5-13)15-8-9-16-12(3)10-15;2*1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-10(2)11-3-5-12(6-4-11)13-7-14-9-15-8-13/h3-10H,1-2H3;4-11H,1-3H3;8-12,14H,3-7H2,1-2H3;3-12H,1-2H3;3-11H,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;3-10H,1-2H3
• InChIKey: KROFWEUAOVLTFM-UHFFFAOYSA-N
• XLogP: 30.60
• TPSA: 54.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1507.56
LogP ≤ 5	30.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine?

The IUPAC name of 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine (CID 159219995) is 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine.

What is the SMILES notation for 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine?

The canonical SMILES for 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine is CC(C)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(-c2cncnc2)cc1.CC(C)c1ccc(C2CCCCC2)cc1.CC(C)c1ccc(N2CCCCC2)cc1.Cc1cc(-c2ccc(C(C)C)cc2)ccn1.

What is the InChIKey of 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine?

The InChIKey is KROFWEUAOVLTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3.C15H17N.C15H22.C15H16.C14H15N.C14H21N.C13H14N2/c1-10(2)11-3-5-12(6-4-11)13-7-8-15(17)14(9-13)16(18,19)20;1-11(2)13-4-6-14(7-5-13)15-8-9-16-12(3)10-15;2*1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-10(2)11-3-5-12(6-4-11)13-7-14-9-15-8-13/h3-10H,1-2H3;4-11H,1-3H3;8-12,14H,3-7H2,1-2H3;3-12H,1-2H3;3-11H,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;3-10H,1-2H3.

What are the key properties of 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine?

1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine has a molecular weight of 1507.56 g/mol, XLogP of 30.60, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene;1-cyclohexyl-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)piperidine;3-(4-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine is sourced from PubChem (CID 159219995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159219995 — identifiers, structure, computed properties (public domain)

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