1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene

C36H43ClF4 — CID 159352730

About 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene

1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene (PubChem CID 159352730) has the molecular formula C36H43ClF4 and a molecular weight of 587.19 g/mol. Its IUPAC name is 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene
• PubChem CID: 159352730
• Molecular Formula: C36H43ClF4
• Molecular Weight: 587.19 g/mol
• Exact Mass: 586.30
• IUPAC Name: 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene
• SMILES: CC(C)c1cc(F)cc(Cl)c1.CC(C)c1cc(F)cc(F)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1
• InChI: InChI=1S/C9H10ClF.C9H10F2.C9H11F.C9H12/c2*1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h2*3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3
• InChIKey: LHNNAZBVMSUKSY-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.19
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene?

The IUPAC name of 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene (CID 159352730) is 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene.

What is the SMILES notation for 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene?

The canonical SMILES for 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene is CC(C)c1cc(F)cc(Cl)c1.CC(C)c1cc(F)cc(F)c1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.

What is the InChIKey of 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene?

The InChIKey is LHNNAZBVMSUKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF.C9H10F2.C9H11F.C9H12/c2*1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h2*3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3.

What are the key properties of 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene?

1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene has a molecular weight of 587.19 g/mol, XLogP of 12.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene is sourced from PubChem (CID 159352730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).