2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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

C111H135ClF12IN5 — CID 160581659

About 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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 160581659) has the molecular formula C111H135ClF12IN5 and a molecular weight of 1929.67 g/mol. Its IUPAC name is 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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: 160581659
• Molecular Formula: C111H135ClF12IN5
• Molecular Weight: 1929.67 g/mol
• Exact Mass: 1927.93
• IUPAC Name: 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1I.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.[C-]#[N+]c1ccc(C(C)C)cc1C
• InChI: InChI=1S/2C11H13F3.2C11H13N.C10H13Cl.2C10H12F2.C10H10FN.C10H13F.C10H13I.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)10-5-6-11(12-4)9(3)7-10;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;1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-4-5-9(11)10(6-8)12-3;2*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)7-5-8-3-4-9-7/h2*4-7H,1-3H3;5-8H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-7H,1-2H3;2*4-7H,1-3H3;3-6H,1-2H3
• InChIKey: RBWDCTYIKQMIOZ-UHFFFAOYSA-N
• XLogP: 37.58
• TPSA: 58.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1929.67
LogP ≤ 5	37.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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 160581659) is 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1I.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.[C-]#[N+]c1ccc(C(C)C)cc1C.

What is the InChIKey of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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 RBWDCTYIKQMIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13F3.2C11H13N.C10H13Cl.2C10H12F2.C10H10FN.C10H13F.C10H13I.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)10-5-6-11(12-4)9(3)7-10;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;1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-4-5-9(11)10(6-8)12-3;2*1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)7-5-8-3-4-9-7/h2*4-7H,1-3H3;5-8H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;2*4-6H,1-3H3;4-7H,1-2H3;2*4-7H,1-3H3;3-6H,1-2H3.

What are the key properties of 2-chloro-4-methyl-1-propan-2-ylbenzene;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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 1929.67 g/mol, XLogP of 37.58, 11 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;1,3-difluoro-2-methyl-4-propan-2-ylbenzene;1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-fluoro-2-isocyano-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-iodo-2-methyl-4-propan-2-ylbenzene;1-isocyano-2-methyl-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 160581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).