1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene

C181H240ClF7NO10S- — CID 159302147

About 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene

1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene (PubChem CID 159302147) has the molecular formula C181H240ClF7NO10S- and a molecular weight of 2790.41 g/mol. Its IUPAC name is 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene
• PubChem CID: 159302147
• Molecular Formula: C181H240ClF7NO10S-
• Molecular Weight: 2790.41 g/mol
• Exact Mass: 2787.76
• IUPAC Name: 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene
• SMILES: CC(=O)c1cccc(C(C)C)c1.CC(C)c1c(F)cccc1F.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(CS(=O)[O-])c1.CC(C)c1cccc([N+](=O)[O-])c1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.CCCc1cccc(C(C)C)c1.COC(=O)c1cccc(C(C)C)c1.COc1cc(C)ccc1C(C)C.COc1ccccc1C(C)C.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
• InChI: InChI=1S/C12H18.C11H14O2.C11H16O.C11H14O.C10H11F3O.C10H13F.C10H14O2S.C10H14O.6C10H14.C9H11Cl.C9H10F2.C9H11F.C9H11NO2/c1-4-6-11-7-5-8-12(9-11)10(2)3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)10-6-5-9(3)7-11(10)12-4;1-8(2)10-5-4-6-11(7-10)9(3)12;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)9-4-8(3)5-10(11)6-9;1-8(2)10-5-3-4-9(6-10)7-13(11)12;1-8(2)9-6-4-5-7-10(9)11-3;4*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)10;1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9(6-8)10(11)12/h5,7-10H,4,6H2,1-3H3;4-8H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;3-7H,1-2H3;4-7H,1-3H3;3-6,8H,7H2,1-2H3,(H,11,12);4-8H,1-3H3;6*4-8H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3/p-1
• InChIKey: XKRNBFQTOWFSMQ-UHFFFAOYSA-M
• XLogP: 55.40
• TPSA: 154.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2790.41
LogP ≤ 5	55.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene?

The IUPAC name of 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene (CID 159302147) is 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene.

What is the SMILES notation for 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene?

The canonical SMILES for 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene is CC(=O)c1cccc(C(C)C)c1.CC(C)c1c(F)cccc1F.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(CS(=O)[O-])c1.CC(C)c1cccc([N+](=O)[O-])c1.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.CCCc1cccc(C(C)C)c1.COC(=O)c1cccc(C(C)C)c1.COc1cc(C)ccc1C(C)C.COc1ccccc1C(C)C.Cc1cc(F)cc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.

What is the InChIKey of 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene?

The InChIKey is XKRNBFQTOWFSMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18.C11H14O2.C11H16O.C11H14O.C10H11F3O.C10H13F.C10H14O2S.C10H14O.6C10H14.C9H11Cl.C9H10F2.C9H11F.C9H11NO2/c1-4-6-11-7-5-8-12(9-11)10(2)3;1-8(2)9-5-4-6-10(7-9)11(12)13-3;1-8(2)10-6-5-9(3)7-11(10)12-4;1-8(2)10-5-4-6-11(7-10)9(3)12;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-7(2)9-4-8(3)5-10(11)6-9;1-8(2)10-5-3-4-9(6-10)7-13(11)12;1-8(2)9-6-4-5-7-10(9)11-3;4*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)10;1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-4-3-5-9(6-8)10(11)12/h5,7-10H,4,6H2,1-3H3;4-8H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;3-7H,1-2H3;4-7H,1-3H3;3-6,8H,7H2,1-2H3,(H,11,12);4-8H,1-3H3;6*4-8H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3/p-1.

What are the key properties of 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene?

1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene has a molecular weight of 2790.41 g/mol, XLogP of 55.40, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);tetrakis(1-methyl-4-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;1-nitro-3-propan-2-ylbenzene;1-(3-propan-2-ylphenyl)ethanone;(3-propan-2-ylphenyl)methanesulfinate;1-propan-2-yl-3-propylbenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159302147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).