1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile

C100H132ClF2NO5 — CID 162257692

About 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile

1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile (PubChem CID 162257692) has the molecular formula C100H132ClF2NO5 and a molecular weight of 1501.61 g/mol. Its IUPAC name is 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile.

Molecular Properties

• Compound Name: 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile
• PubChem CID: 162257692
• Molecular Formula: C100H132ClF2NO5
• Molecular Weight: 1501.61 g/mol
• Exact Mass: 1499.98
• IUPAC Name: 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile
• SMILES: CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1Cl.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C11H16O2.C11H16.C10H11N.C10H12O2.C10H14O.3C10H14.C9H11Cl.C9H10F2/c1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-5-3-4-9(6-10)7-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;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;1-6(2)7-3-8(10)5-9(11)4-7/h5-8H,1-4H3;5-8H,1-4H3;3-6,8H,1-2H3;3-5,7H,6H2,1-2H3;4-8H,1-3H3;3*4-8H,1-3H3;3-7H,1-2H3;3-6H,1-2H3
• InChIKey: ZYUWBYDHMNJYGH-UHFFFAOYSA-N
• XLogP: 30.20
• TPSA: 69.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.61
LogP ≤ 5	30.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile?

The IUPAC name of 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile (CID 162257692) is 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile.

What is the SMILES notation for 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile?

The canonical SMILES for 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile is CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1Cl.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.

What is the InChIKey of 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile?

The InChIKey is ZYUWBYDHMNJYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C11H16.C10H11N.C10H12O2.C10H14O.3C10H14.C9H11Cl.C9H10F2/c1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)10-5-3-4-9(6-10)7-11;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-6-4-9(3)5-7-10;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;1-6(2)7-3-8(10)5-9(11)4-7/h5-8H,1-4H3;5-8H,1-4H3;3-6,8H,1-2H3;3-5,7H,6H2,1-2H3;4-8H,1-3H3;3*4-8H,1-3H3;3-7H,1-2H3;3-6H,1-2H3.

What are the key properties of 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile?

1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile has a molecular weight of 1501.61 g/mol, XLogP of 30.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-5-propan-2-ylbenzene;1,2-dimethoxy-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;3-propan-2-ylbenzonitrile is sourced from PubChem (CID 162257692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).