1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile

C99H127ClFN3O — CID 162229644

About 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile

1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile (PubChem CID 162229644) has the molecular formula C99H127ClFN3O and a molecular weight of 1429.58 g/mol. Its IUPAC name is 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile.

Molecular Properties

• Compound Name: 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
• PubChem CID: 162229644
• Molecular Formula: C99H127ClFN3O
• Molecular Weight: 1429.58 g/mol
• Exact Mass: 1427.97
• IUPAC Name: 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
• SMILES: CC(C)c1c(F)cccc1C#N.CC(C)c1ccc(C#N)cc1.CC(C)c1ccccc1C#N.CC(C)c1ccccc1Cl.COc1ccccc1C(C)C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C10H10FN.2C10H11N.C10H14O.5C10H14.C9H11Cl/c1-7(2)10-8(6-12)4-3-5-9(10)11;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-3-5-9(10)7-11;1-8(2)9-6-4-5-7-10(9)11-3;4*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10/h3-5,7H,1-2H3;2*3-6,8H,1-2H3;4-8H,1-3H3;5*4-8H,1-3H3;3-7H,1-2H3
• InChIKey: ZVFYOLHHHJSEEL-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 80.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1429.58
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile?

The IUPAC name of 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile (CID 162229644) is 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile.

What is the SMILES notation for 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile?

The canonical SMILES for 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile is CC(C)c1c(F)cccc1C#N.CC(C)c1ccc(C#N)cc1.CC(C)c1ccccc1C#N.CC(C)c1ccccc1Cl.COc1ccccc1C(C)C.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.

What is the InChIKey of 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile?

The InChIKey is ZVFYOLHHHJSEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN.2C10H11N.C10H14O.5C10H14.C9H11Cl/c1-7(2)10-8(6-12)4-3-5-9(10)11;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)10-6-4-3-5-9(10)7-11;1-8(2)9-6-4-5-7-10(9)11-3;4*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10/h3-5,7H,1-2H3;2*3-6,8H,1-2H3;4-8H,1-3H3;5*4-8H,1-3H3;3-7H,1-2H3.

What are the key properties of 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile?

1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile has a molecular weight of 1429.58 g/mol, XLogP of 30.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylbenzonitrile;1-methoxy-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);2-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile is sourced from PubChem (CID 162229644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).