2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine

C100H133ClF9N5 — CID 158969521

About 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine

2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine (PubChem CID 158969521) has the molecular formula C100H133ClF9N5 and a molecular weight of 1611.63 g/mol. Its IUPAC name is 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine
• PubChem CID: 158969521
• Molecular Formula: C100H133ClF9N5
• Molecular Weight: 1611.63 g/mol
• Exact Mass: 1610.01
• IUPAC Name: 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine
• SMILES: C.CC(C)c1ccnc(C(C)F)c1.CC(C)c1ccnc(C(C)F)c1F.CC(C)c1ccnc(F)c1.Cc1c(F)cc(C(C)C)cc1F.Cc1cc(C(C)C)ccn1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F
• InChI: InChI=1S/C11H14F2.C11H13N.C10H13Cl.C10H13F2N.C10H12F2.C10H14FN.C10H13F.C10H14.C9H13N.C8H10FN.CH4/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-5-13-10(7(3)11)9(8)12;1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-4-5-12-10(6-9)8(3)11;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-7(2)9-4-5-10-8(3)6-9;1-6(2)7-3-4-10-8(9)5-7;/h4-7,11H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;1H4
• InChIKey: JNPXCSRZBCGXLT-UHFFFAOYSA-N
• XLogP: 32.69
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1611.63
LogP ≤ 5	32.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine?

The IUPAC name of 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine (CID 158969521) is 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine.

What is the SMILES notation for 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine?

The canonical SMILES for 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine is C.CC(C)c1ccnc(C(C)F)c1.CC(C)c1ccnc(C(C)F)c1F.CC(C)c1ccnc(F)c1.Cc1c(F)cc(C(C)C)cc1F.Cc1cc(C(C)C)ccn1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C#N.Cc1ccc(C(C)C)cc1C(F)F.Cc1ccc(C(C)C)cc1Cl.Cc1ccc(C(C)C)cc1F.

What is the InChIKey of 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine?

The InChIKey is JNPXCSRZBCGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2.C11H13N.C10H13Cl.C10H13F2N.C10H12F2.C10H14FN.C10H13F.C10H14.C9H13N.C8H10FN.CH4/c1-7(2)9-5-4-8(3)10(6-9)11(12)13;1-8(2)10-5-4-9(3)11(6-10)7-12;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-4-5-13-10(7(3)11)9(8)12;1-6(2)8-4-9(11)7(3)10(12)5-8;1-7(2)9-4-5-12-10(6-9)8(3)11;1-7(2)9-5-4-8(3)10(11)6-9;1-8(2)10-6-4-9(3)5-7-10;1-7(2)9-4-5-10-8(3)6-9;1-6(2)7-3-4-10-8(9)5-7;/h4-7,11H,1-3H3;4-6,8H,1-3H3;4-7H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;1H4.

What are the key properties of 2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine?

2-chloro-1-methyl-4-propan-2-ylbenzene;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine has a molecular weight of 1611.63 g/mol, XLogP of 32.69, 13 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;2-(difluoromethyl)-1-methyl-4-propan-2-ylbenzene;1,3-difluoro-2-methyl-5-propan-2-ylbenzene;2-(1-fluoroethyl)-4-propan-2-ylpyridine;3-fluoro-2-(1-fluoroethyl)-4-propan-2-ylpyridine;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-propan-2-ylpyridine;methane;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbenzonitrile;2-methyl-4-propan-2-ylpyridine is sourced from PubChem (CID 158969521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).