2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane)

C158H222F27N7OS — CID 157333670

About 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane)

2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane) (PubChem CID 157333670) has the molecular formula C158H222F27N7OS and a molecular weight of 2780.57 g/mol. Its IUPAC name is 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane).

Molecular Properties

• Compound Name: 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane)
• PubChem CID: 157333670
• Molecular Formula: C158H222F27N7OS
• Molecular Weight: 2780.57 g/mol
• Exact Mass: 2778.68
• IUPAC Name: 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane)
• SMILES: CC(C)(C)CC1CC1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1csc2ccccc12.CC(C)CC(C(F)(F)F)C(F)(F)F.CC(C)CC(C(F)(F)F)C(F)(F)F.CC(C)CN1CC(F)(F)C(F)(F)C1.CC(C)Cc1cc(F)cc(F)c1.CC(C)Cc1ccc(F)cc1.CC(C)c1cc(C(F)(F)F)ccc1F.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(F)c(C#N)c1.CC(C)c1ccoc1.CCC(C)CC(C)C.CCC(c1ccccc1)C(C)C.Cc1cc(C(C)C)cc(C)n1.Cc1cc(C(C)C)nn1C.Cc1ccccc1CC(C)C
• InChI: InChI=1S/C12H14S.C12H18.C11H13N.C11H16.C10H10F4.C10H12F2.C10H10FN.C10H13F.C10H15N.C9H10F3N.C8H13F4N.C8H14N2.C8H16.C8H18.2C7H10F6.C7H10O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-4-12(10(2)3)11-8-6-5-7-9-11;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9(2)8-11-7-5-4-6-10(11)3;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-7(2)3-8-4-9(11)6-10(12)5-8;1-7(2)8-3-4-10(11)9(5-8)6-12;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)10-5-8(3)11-9(4)6-10;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)3-13-4-7(9,10)8(11,12)5-13;1-6(2)8-5-7(3)10(4)9-8;1-8(2,3)6-7-4-5-7;1-5-8(4)6-7(2)3;2*1-4(2)3-5(6(8,9)10)7(11,12)13;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;5-10,12H,4H2,1-3H3;4-7H,1-3H3;4-7,9H,8H2,1-3H3;3-6H,1-2H3;4-7H,3H2,1-2H3;3-5,7H,1-2H3;3-6,8H,7H2,1-2H3;5-7H,1-4H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;7H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;2*4-5H,3H2,1-2H3;3-6H,1-2H3
• InChIKey: BFOUVMSREFWQEV-UHFFFAOYSA-N
• XLogP: 53.05
• TPSA: 107.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2780.57
LogP ≤ 5	53.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane)?

The IUPAC name of 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane) (CID 157333670) is 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane).

What is the SMILES notation for 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane)?

The canonical SMILES for 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane) is CC(C)(C)CC1CC1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1csc2ccccc12.CC(C)CC(C(F)(F)F)C(F)(F)F.CC(C)CC(C(F)(F)F)C(F)(F)F.CC(C)CN1CC(F)(F)C(F)(F)C1.CC(C)Cc1cc(F)cc(F)c1.CC(C)Cc1ccc(F)cc1.CC(C)c1cc(C(F)(F)F)ccc1F.CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(F)c(C#N)c1.CC(C)c1ccoc1.CCC(C)CC(C)C.CCC(c1ccccc1)C(C)C.Cc1cc(C(C)C)cc(C)n1.Cc1cc(C(C)C)nn1C.Cc1ccccc1CC(C)C.

What is the InChIKey of 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane)?

The InChIKey is BFOUVMSREFWQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S.C12H18.C11H13N.C11H16.C10H10F4.C10H12F2.C10H10FN.C10H13F.C10H15N.C9H10F3N.C8H13F4N.C8H14N2.C8H16.C8H18.2C7H10F6.C7H10O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-4-12(10(2)3)11-8-6-5-7-9-11;1-11(2,3)10-7-5-4-6-9(10)8-12;1-9(2)8-11-7-5-4-6-10(11)3;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-7(2)3-8-4-9(11)6-10(12)5-8;1-7(2)8-3-4-10(11)9(5-8)6-12;1-8(2)7-9-3-5-10(11)6-4-9;1-7(2)10-5-8(3)11-9(4)6-10;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-6(2)3-13-4-7(9,10)8(11,12)5-13;1-6(2)8-5-7(3)10(4)9-8;1-8(2,3)6-7-4-5-7;1-5-8(4)6-7(2)3;2*1-4(2)3-5(6(8,9)10)7(11,12)13;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;5-10,12H,4H2,1-3H3;4-7H,1-3H3;4-7,9H,8H2,1-3H3;3-6H,1-2H3;4-7H,3H2,1-2H3;3-5,7H,1-2H3;3-6,8H,7H2,1-2H3;5-7H,1-4H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;7H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3;2*4-5H,3H2,1-2H3;3-6H,1-2H3.

What are the key properties of 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane)?

2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane) has a molecular weight of 2780.57 g/mol, XLogP of 53.05, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;2,6-dimethyl-4-propan-2-ylpyridine;2,2-dimethylpropylcyclopropane;1-fluoro-4-(2-methylpropyl)benzene;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-(2-methylpropyl)benzene;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;bis(1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane) is sourced from PubChem (CID 157333670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).