2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene

C64H78Br2Cl4F2N2O3 — CID 167614805

About 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene

2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene (PubChem CID 167614805) has the molecular formula C64H78Br2Cl4F2N2O3 and a molecular weight of 1262.95 g/mol. Its IUPAC name is 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene
• PubChem CID: 167614805
• Molecular Formula: C64H78Br2Cl4F2N2O3
• Molecular Weight: 1262.95 g/mol
• Exact Mass: 1258.31
• IUPAC Name: 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene
• SMILES: CC(C)c1cc(Cl)c(Br)c(Cl)c1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc(F)c(N)c1.CC(C)c1ccc(F)c([N+](=O)[O-])c1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1Cl.COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C10H14O.C9H9BrCl2.C9H11Br.2C9H11Cl.C9H10FNO2.C9H12FN/c1-8(2)9-4-6-10(11-3)7-5-9;1-5(2)6-3-7(11)9(10)8(12)4-6;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-3-4-8(10)9(5-7)11(12)13;1-6(2)7-3-4-8(10)9(11)5-7/h4-8H,1-3H3;3-5H,1-2H3;3*3-7H,1-2H3;3-6H,1-2H3;3-6H,11H2,1-2H3
• InChIKey: LOYCZRYFXGMMJB-UHFFFAOYSA-N
• XLogP: 23.59
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.95
LogP ≤ 5	23.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene?

The IUPAC name of 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene (CID 167614805) is 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene.

What is the SMILES notation for 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene?

The canonical SMILES for 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene is CC(C)c1cc(Cl)c(Br)c(Cl)c1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc(F)c(N)c1.CC(C)c1ccc(F)c([N+](=O)[O-])c1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1Cl.COc1ccc(C(C)C)cc1.

What is the InChIKey of 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene?

The InChIKey is LOYCZRYFXGMMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C9H9BrCl2.C9H11Br.2C9H11Cl.C9H10FNO2.C9H12FN/c1-8(2)9-4-6-10(11-3)7-5-9;1-5(2)6-3-7(11)9(10)8(12)4-6;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-3-4-8(10)9(5-7)11(12)13;1-6(2)7-3-4-8(10)9(11)5-7/h4-8H,1-3H3;3-5H,1-2H3;3*3-7H,1-2H3;3-6H,1-2H3;3-6H,11H2,1-2H3.

What are the key properties of 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene?

2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene has a molecular weight of 1262.95 g/mol, XLogP of 23.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,3-dichloro-5-propan-2-ylbenzene;1-bromo-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-fluoro-2-nitro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-methoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 167614805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).