1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine

C225H302Br4Cl2F17IN2 — CID 159064029

About 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine

1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine (PubChem CID 159064029) has the molecular formula C225H302Br4Cl2F17IN2 and a molecular weight of 3875.30 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine
• PubChem CID: 159064029
• Molecular Formula: C225H302Br4Cl2F17IN2
• Molecular Weight: 3875.30 g/mol
• Exact Mass: 3867.86
• IUPAC Name: 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine
• SMILES: CC(C)C1CCCCC1.CC(C)c1cc(F)c(F)c(Br)c1.CC(C)c1cccc(C(F)F)c1.CC(C)c1cccc(I)c1.CC(C)c1ccccc1.CC(C)c1ccncc1.CC1CCCC(C(C)C)C1.CCc1cccc(C(C)C)c1.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)cc(F)c1F.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(F)c(Br)cc1C(C)C.Cc1cc(F)c(Br)cc1C(C)C.Cc1cc(F)c(Cl)cc1C(C)C.Cc1ccc(Br)cc1C(C)C.Cc1ccc(C)c(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1F.Cc1nccc(C(C)C)c1F
• InChI: InChI=1S/2C11H16.2C10H12BrF.C10H13Br.C10H12ClF.C10H13Cl.4C10H12F2.3C10H13F.C10H20.2C10H14.C9H9BrF2.C9H12FN.C9H11I.C9H18.C9H12.C8H11N/c1-8(2)11-7-9(3)5-6-10(11)4;1-4-10-6-5-7-11(8-10)9(2)3;2*1-6(2)8-5-9(11)10(12)4-7(8)3;1-7(2)10-6-9(11)5-4-8(10)3;1-6(2)8-5-9(11)10(12)4-7(8)3;1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-4-7(3)10(12)9(11)5-8;2*1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-4-3-5-9(6-8)10(11)12;2*1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)9-6-4-5-8(3)10(9)11;3*1-8(2)10-6-4-5-9(3)7-10;1-5(2)6-3-7(10)9(12)8(11)4-6;1-6(2)8-4-5-11-7(3)9(8)10;1-7(2)8-4-3-5-9(10)6-8;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8/h5-8H,1-4H3;5-9H,4H2,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;3-7,10H,1-2H3;3*4-7H,1-3H3;8-10H,4-7H2,1-3H3;2*4-8H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3
• InChIKey: JYVFHKMGPKBPBV-UHFFFAOYSA-N
• XLogP: 77.97
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3875.30
LogP ≤ 5	77.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine?

The IUPAC name of 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine (CID 159064029) is 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine.

What is the SMILES notation for 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine?

The canonical SMILES for 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine is CC(C)C1CCCCC1.CC(C)c1cc(F)c(F)c(Br)c1.CC(C)c1cccc(C(F)F)c1.CC(C)c1cccc(I)c1.CC(C)c1ccccc1.CC(C)c1ccncc1.CC1CCCC(C(C)C)C1.CCc1cccc(C(C)C)c1.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)cc(F)c1F.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(F)c(Br)cc1C(C)C.Cc1cc(F)c(Br)cc1C(C)C.Cc1cc(F)c(Cl)cc1C(C)C.Cc1ccc(Br)cc1C(C)C.Cc1ccc(C)c(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1F.Cc1nccc(C(C)C)c1F.

What is the InChIKey of 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine?

The InChIKey is JYVFHKMGPKBPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16.2C10H12BrF.C10H13Br.C10H12ClF.C10H13Cl.4C10H12F2.3C10H13F.C10H20.2C10H14.C9H9BrF2.C9H12FN.C9H11I.C9H18.C9H12.C8H11N/c1-8(2)11-7-9(3)5-6-10(11)4;1-4-10-6-5-7-11(8-10)9(2)3;2*1-6(2)8-5-9(11)10(12)4-7(8)3;1-7(2)10-6-9(11)5-4-8(10)3;1-6(2)8-5-9(11)10(12)4-7(8)3;1-7(2)9-4-5-10(11)8(3)6-9;1-6(2)8-4-7(3)10(12)9(11)5-8;2*1-6(2)8-4-5-9(11)7(3)10(8)12;1-7(2)8-4-3-5-9(6-8)10(11)12;2*1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)9-6-4-5-8(3)10(9)11;3*1-8(2)10-6-4-5-9(3)7-10;1-5(2)6-3-7(10)9(12)8(11)4-6;1-6(2)8-4-5-11-7(3)9(8)10;1-7(2)8-4-3-5-9(10)6-8;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8/h5-8H,1-4H3;5-9H,4H2,1-3H3;2*4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;3-7,10H,1-2H3;3*4-7H,1-3H3;8-10H,4-7H2,1-3H3;2*4-8H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3.

What are the key properties of 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine?

1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine has a molecular weight of 3875.30 g/mol, XLogP of 77.97, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2,3-difluoro-5-propan-2-ylbenzene;bis(1-bromo-2-fluoro-4-methyl-5-propan-2-ylbenzene);4-bromo-1-methyl-2-propan-2-ylbenzene;1-chloro-2-fluoro-4-methyl-5-propan-2-ylbenzene;1-chloro-2-methyl-4-propan-2-ylbenzene;cumene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;bis(1,3-difluoro-2-methyl-4-propan-2-ylbenzene);1,4-dimethyl-2-propan-2-ylbenzene;1-ethyl-3-propan-2-ylbenzene;bis(1-fluoro-2-methyl-4-propan-2-ylbenzene);2-fluoro-1-methyl-3-propan-2-ylbenzene;3-fluoro-2-methyl-4-propan-2-ylpyridine;1-iodo-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-3-propan-2-ylcyclohexane;propan-2-ylcyclohexane;4-propan-2-ylpyridine is sourced from PubChem (CID 159064029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).