2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine

C83H110F12N6OS — CID 159756713

About 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine

2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine (PubChem CID 159756713) has the molecular formula C83H110F12N6OS and a molecular weight of 1467.88 g/mol. Its IUPAC name is 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine.

Molecular Properties

• Compound Name: 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine
• PubChem CID: 159756713
• Molecular Formula: C83H110F12N6OS
• Molecular Weight: 1467.88 g/mol
• Exact Mass: 1466.83
• IUPAC Name: 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine
• SMILES: CC(C)(C)CC1CC1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1csc2ccccc12.CC(C)CN1CC(F)(F)C(F)(F)C1.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.Cc1cc(C(C)C)nn1C
• InChI: InChI=1S/C12H14S.C11H13N.C10H10F4.C10H10FN.C9H10F3N.C8H13F4N.C8H14N2.C8H16.C7H10O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)10-7-5-4-6-9(10)8-12;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;1-7(2)8-3-4-10(11)9(5-8)6-12;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;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-5,7H,1-2H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;7H,4-6H2,1-3H3;3-6H,1-2H3
• InChIKey: NEIYWHCCZCADTQ-UHFFFAOYSA-N
• XLogP: 26.38
• TPSA: 94.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1467.88
LogP ≤ 5	26.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine?

The IUPAC name of 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine (CID 159756713) is 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine.

What is the SMILES notation for 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine?

The canonical SMILES for 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine is CC(C)(C)CC1CC1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1csc2ccccc12.CC(C)CN1CC(F)(F)C(F)(F)C1.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.Cc1cc(C(C)C)nn1C.

What is the InChIKey of 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine?

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

What are the key properties of 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine?

2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine has a molecular weight of 1467.88 g/mol, XLogP of 26.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;2-fluoro-5-propan-2-ylbenzonitrile;1-fluoro-2-propan-2-yl-4-(trifluoromethyl)benzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine is sourced from PubChem (CID 159756713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).