2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

C₇₁H₉₁Cl₂F₇N₄O — CID 161154125

About 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine

2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (PubChem CID 161154125) has the molecular formula C₇₁H₉₁Cl₂F₇N₄O and a molecular weight of 1220.43 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
• PubChem CID: 161154125
• Molecular Formula: C₇₁H₉₁Cl₂F₇N₄O
• Molecular Weight: 1220.43 g/mol
• Exact Mass: 1218.65
• IUPAC Name: 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine
• SMILES: COc1cc(C(C)C)ccc1C#N.Cc1cc(C(C)C)cnc1C.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl
• InChI: InChI=1S/C11H13F3.C11H13NO.C10H13Cl.C10H12F3N.C10H13F.C10H15N.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)9-4-5-10(7-12)11(6-9)13-3;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)10-5-8(3)9(4)11-6-10;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-6H,1-3H3
• InChIKey: UPBMXZJGUYOCKR-UHFFFAOYSA-N
• XLogP: 23.38
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.43
LogP ≤ 5	23.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine (CID 161154125) is 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine.

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

The canonical SMILES for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is COc1cc(C(C)C)ccc1C#N.Cc1cc(C(C)C)cnc1C.Cc1ccc(C(C)C)cc1C(F)(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.Cc1ncc(C(C)C)cc1C(F)(F)F.Cc1ncc(C(C)C)cc1Cl.

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

The InChIKey is UPBMXZJGUYOCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C11H13NO.C10H13Cl.C10H12F3N.C10H13F.C10H15N.C9H12ClN/c1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)9-4-5-10(7-12)11(6-9)13-3;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-9(10(11,12)13)7(3)14-5-8;1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)10-5-8(3)9(4)11-6-10;1-6(2)8-4-9(10)7(3)11-5-8/h4-7H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-6H,1-3H3.

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

2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine has a molecular weight of 1220.43 g/mol, XLogP of 23.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-2-methyl-5-propan-2-ylpyridine;2,3-dimethyl-5-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-4-propan-2-ylbenzonitrile;1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 161154125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161154125 — identifiers, structure, computed properties (public domain)

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