4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene

C29H38F2 — CID 167660923

About 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene

4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene (PubChem CID 167660923) has the molecular formula C29H38F2 and a molecular weight of 424.62 g/mol. Its IUPAC name is 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene
• PubChem CID: 167660923
• Molecular Formula: C29H38F2
• Molecular Weight: 424.62 g/mol
• Exact Mass: 424.29
• IUPAC Name: 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene
• SMILES: CC(C)c1ccc(F)cc1.Cc1cc(F)ccc1C(C)C.Cc1ccccc1C(C)C
• InChI: InChI=1S/C10H13F.C10H14.C9H11F/c1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-3-5-9(10)6-4-8/h4-7H,1-3H3;4-8H,1-3H3;3-7H,1-2H3
• InChIKey: RYHYVVNKXYMBKB-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.62
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene?

The IUPAC name of 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene (CID 167660923) is 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene.

What is the SMILES notation for 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene?

The canonical SMILES for 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene is CC(C)c1ccc(F)cc1.Cc1cc(F)ccc1C(C)C.Cc1ccccc1C(C)C.

What is the InChIKey of 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene?

The InChIKey is RYHYVVNKXYMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F.C10H14.C9H11F/c1-7(2)10-5-4-9(11)6-8(10)3;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-3-5-9(10)6-4-8/h4-7H,1-3H3;4-8H,1-3H3;3-7H,1-2H3.

What are the key properties of 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene?

4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene has a molecular weight of 424.62 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-methyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 167660923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).