4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

C102H130Cl2F8O7 — CID 158345902

About 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 158345902) has the molecular formula C102H130Cl2F8O7 and a molecular weight of 1691.04 g/mol. Its IUPAC name is 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
• PubChem CID: 158345902
• Molecular Formula: C102H130Cl2F8O7
• Molecular Weight: 1691.04 g/mol
• Exact Mass: 1688.91
• IUPAC Name: 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
• SMILES: CC(=O)Oc1ccc(C(C)C)cc1.CC(C)Cc1ccccc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc2c(c1Cl)OC(F)(F)O2.CC(C)c1cccc(Cl)c1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
• InChI: InChI=1S/C12H18O.C11H14O2.C10H9ClF2O2.C10H11F3O.C10H11F3.C10H14O.3C10H14.C9H11Cl/c1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-8(2)10-4-6-11(7-5-10)13-9(3)12;1-5(2)6-3-4-7-9(8(6)11)15-10(12,13)14-7;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-4-3-5-9(10)6-8/h5-10H,1-4H3;4-8H,1-3H3;3-5H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3
• InChIKey: GRSQFBXCWCRCCC-UHFFFAOYSA-N
• XLogP: 33.06
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1691.04
LogP ≤ 5	33.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The IUPAC name of 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 158345902) is 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

What is the SMILES notation for 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The canonical SMILES for 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(=O)Oc1ccc(C(C)C)cc1.CC(C)Cc1ccccc1.CC(C)Oc1ccc(C(C)C)cc1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc2c(c1Cl)OC(F)(F)O2.CC(C)c1cccc(Cl)c1.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.

What is the InChIKey of 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The InChIKey is GRSQFBXCWCRCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C11H14O2.C10H9ClF2O2.C10H11F3O.C10H11F3.C10H14O.3C10H14.C9H11Cl/c1-9(2)11-5-7-12(8-6-11)13-10(3)4;1-8(2)10-4-6-11(7-5-10)13-9(3)12;1-5(2)6-3-4-7-9(8(6)11)15-10(12,13)14-7;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-4-3-5-9(10)6-8/h5-10H,1-4H3;4-8H,1-3H3;3-5H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;4-8H,1-3H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3.

What are the key properties of 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 1691.04 g/mol, XLogP of 33.06, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 158345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).