1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene

C196H254F9N9O2S5 — CID 167708509

About 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene

1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene (PubChem CID 167708509) has the molecular formula C196H254F9N9O2S5 and a molecular weight of 3099.57 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene.

Molecular Properties

• Compound Name: 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene
• PubChem CID: 167708509
• Molecular Formula: C196H254F9N9O2S5
• Molecular Weight: 3099.57 g/mol
• Exact Mass: 3096.85
• IUPAC Name: 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene
• SMILES: CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)C(C)(F)F)cc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(SC(C)(F)F)cc1.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc2ncn(C)c2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc(C(C)F)c1.CC(C)c1cccc2ncsc12.CC(F)(F)S(=O)(=O)c1ccc(C2CC2)cc1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)nc1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C15H16.C13H20.C12H14F4.C11H12F2O2S.C11H14F2S.C11H15F.2C11H14N2.C11H17N.C11H16.3C10H11NS.4C10H14.C9H13N/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)9-4-6-10(7-5-9)12(15,16)11(3,13)14;1-11(12,13)16(14,15)10-6-4-9(5-7-10)8-2-3-8;1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-4-5-10-11(6-9)13(3)7-12-10;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)11-6-5-9(3)7-10(11)4;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9;3*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-5-4-8(3)6-10-9/h3-12H,1-2H3;6-10H,1-5H3;4-8H,1-3H3;4-8H,2-3H2,1H3;4-8H,1-3H3;4-9H,1-3H3;2*4-8H,1-3H3;5-9H,1-4H3;5-8H,1-4H3;3*3-7H,1-2H3;4*4-8H,1-3H3;4-7H,1-3H3
• InChIKey: ZLWYZAJQJYGYNQ-UHFFFAOYSA-N
• XLogP: 61.39
• TPSA: 124.58 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3099.57
LogP ≤ 5	61.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene?

The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene (CID 167708509) is 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene.

What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene?

The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene is CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccc(C(F)(F)C(C)(F)F)cc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(SC(C)(F)F)cc1.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc2ncn(C)c2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc(C(C)F)c1.CC(C)c1cccc2ncsc12.CC(F)(F)S(=O)(=O)c1ccc(C2CC2)cc1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)nc1.Cc1ccccc1C(C)C.

What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene?

The InChIKey is ZLWYZAJQJYGYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C13H20.C12H14F4.C11H12F2O2S.C11H14F2S.C11H15F.2C11H14N2.C11H17N.C11H16.3C10H11NS.4C10H14.C9H13N/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)9-4-6-10(7-5-9)12(15,16)11(3,13)14;1-11(12,13)16(14,15)10-6-4-9(5-7-10)8-2-3-8;1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-8(2)10-5-4-6-11(7-10)9(3)12;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-4-5-10-11(6-9)13(3)7-12-10;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)11-6-5-9(3)7-10(11)4;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-4-3-5-9-10(8)12-6-11-9;3*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-5-4-8(3)6-10-9/h3-12H,1-2H3;6-10H,1-5H3;4-8H,1-3H3;4-8H,2-3H2,1H3;4-8H,1-3H3;4-9H,1-3H3;2*4-8H,1-3H3;5-9H,1-4H3;5-8H,1-4H3;3*3-7H,1-2H3;4*4-8H,1-3H3;4-7H,1-3H3.

What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene?

1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene has a molecular weight of 3099.57 g/mol, XLogP of 61.39, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-propan-2-ylbenzene;1-cyclopropyl-4-(1,1-difluoroethylsulfonyl)benzene;1-(1,1-difluoroethylsulfanyl)-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylaniline;2,4-dimethyl-1-propan-2-ylbenzene;1-(1-fluoroethyl)-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);1-methyl-5-propan-2-ylbenzimidazole;1-methyl-6-propan-2-ylbenzimidazole;5-methyl-2-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;7-propan-2-yl-1,3-benzothiazole;1-propan-2-yl-4-(1,1,2,2-tetrafluoropropyl)benzene is sourced from PubChem (CID 167708509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).