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

C113H137Cl4F12N5O — CID 158634433

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

2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile (PubChem CID 158634433) has the molecular formula C113H137Cl4F12N5O and a molecular weight of 1951.16 g/mol. Its IUPAC name is 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
• PubChem CID: 158634433
• Molecular Formula: C113H137Cl4F12N5O
• Molecular Weight: 1951.16 g/mol
• Exact Mass: 1947.94
• IUPAC Name: 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile
• SMILES: CC(C)c1cc(Cl)c(C#N)cc1F.CC(C)c1ccc(C#N)cc1.CC(C)c1cnc(C#N)c(Cl)c1.COc1cc(C(C)C)ccc1C.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)(F)F.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
• InChI: InChI=1S/2C11H13F3.C11H16O.C11H16.C10H9ClFN.C10H12ClF.C10H13Cl.C10H12F3N.C10H13F.C10H11N.C9H9ClN2/c2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-6(2)8-4-9(11)7(5-13)3-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;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;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)7-3-8(10)9(4-11)12-5-7/h2*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;3-4,6H,1-2H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-6,8H,1-2H3;3,5-6H,1-2H3
• InChIKey: HZPFHPXHHIFIOX-UHFFFAOYSA-N
• XLogP: 38.19
• TPSA: 106.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1951.16
LogP ≤ 5	38.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile (CID 158634433) is 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile.

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

The canonical SMILES for 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile is CC(C)c1cc(Cl)c(C#N)cc1F.CC(C)c1ccc(C#N)cc1.CC(C)c1cnc(C#N)c(Cl)c1.COc1cc(C(C)C)ccc1C.Cc1ccc(C(C)C)c(F)c1Cl.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C(F)(F)F.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.

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

The InChIKey is HZPFHPXHHIFIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13F3.C11H16O.C11H16.C10H9ClFN.C10H12ClF.C10H13Cl.C10H12F3N.C10H13F.C10H11N.C9H9ClN2/c2*1-7(2)9-5-4-8(3)10(6-9)11(12,13)14;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)11-6-5-9(3)10(4)7-11;1-6(2)8-4-9(11)7(5-13)3-10(8)12;1-6(2)8-5-4-7(3)9(11)10(8)12;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;1-8(2)10-5-3-9(7-11)4-6-10;1-6(2)7-3-8(10)9(4-11)12-5-7/h2*4-7H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;3-4,6H,1-2H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-6,8H,1-2H3;3,5-6H,1-2H3.

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

2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile has a molecular weight of 1951.16 g/mol, XLogP of 38.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-fluoro-1-methyl-4-propan-2-ylbenzene;2-chloro-5-fluoro-4-propan-2-ylbenzonitrile;2-chloro-1-methyl-4-propan-2-ylbenzene;3-chloro-5-propan-2-ylpyridine-2-carbonitrile;1,2-dimethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;bis(1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene);2-methyl-5-propan-2-yl-3-(trifluoromethyl)pyridine;4-propan-2-ylbenzonitrile is sourced from PubChem (CID 158634433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).