2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine

C70H84ClF9N4 — CID 159606864

About 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine

2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine (PubChem CID 159606864) has the molecular formula C70H84ClF9N4 and a molecular weight of 1187.90 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine.

Molecular Properties

• Compound Name: 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine
• PubChem CID: 159606864
• Molecular Formula: C70H84ClF9N4
• Molecular Weight: 1187.90 g/mol
• Exact Mass: 1186.62
• IUPAC Name: 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine
• SMILES: CC(C)c1cnccn1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)c(C#N)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(Cl)c1.[C-]#[N+]c1cc(C(C)C)ccc1F
• InChI: InChI=1S/2C11H13F3.C11H13N.C10H13Cl.C10H12F2.C10H10FN.C7H10N2/c1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)6-10(9)11(12,13)14;1-8(2)11-5-4-9(3)6-10(11)7-12;1-7(2)9-5-4-8(3)6-10(9)11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)7-5-8-3-4-9-7/h2*4-7H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-2H3;3-6H,1-2H3
• InChIKey: MMENLKRQOWHOSU-UHFFFAOYSA-N
• XLogP: 23.53
• TPSA: 53.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1187.90
LogP ≤ 5	23.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine?

The IUPAC name of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine (CID 159606864) is 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine.

What is the SMILES notation for 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine?

The canonical SMILES for 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine is CC(C)c1cnccn1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(F)c(C(C)C)cc1F.Cc1ccc(C(C)C)c(C#N)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(Cl)c1.[C-]#[N+]c1cc(C(C)C)ccc1F.

What is the InChIKey of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine?

The InChIKey is MMENLKRQOWHOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13F3.C11H13N.C10H13Cl.C10H12F2.C10H10FN.C7H10N2/c1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)9-5-4-8(3)6-10(9)11(12,13)14;1-8(2)11-5-4-9(3)6-10(11)7-12;1-7(2)9-5-4-8(3)6-10(9)11;1-6(2)8-5-9(11)7(3)4-10(8)12;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)7-5-8-3-4-9-7/h2*4-7H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-2H3;3-6H,1-2H3.

What are the key properties of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine?

2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine has a molecular weight of 1187.90 g/mol, XLogP of 23.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methyl-1-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;5-methyl-2-propan-2-ylbenzonitrile;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;2-propan-2-ylpyrazine is sourced from PubChem (CID 159606864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).