3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol

C88H126F20N4O4S — CID 162153886

IUPAC3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol
SMILESCC(=O)OC(C)(C)C(C)C.CC(C)(C)CC1CC1.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)(C)c1csc2ccccc12.CC(C)CC(O)(C(F)(F)F)C(F)(F)F.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)c1ccoc1.Cc1cc(C(C)C)nn1C
InChIInChI=1S/C12H14S.C11H13F3.C10H10F4.C9H10F3N.C8H13F4N.C8H14N2.C8H16O2.C8H16.C7H10F6O.C7H10O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;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;1-6(2)8(4,5)10-7(3)9;1-8(2,3)6-7-4-5-7;1-4(2)3-5(14,6(8,9)10)7(11,12)13;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;6H,1-5H3;7H,4-6H2,1-3H3;4,14H,3H2,1-2H3;3-6H,1-2H3
InChIKeyZLOJVUOMFSDPRK-UHFFFAOYSA-N
MW1716.03 g/mol
LogP29.58
Rot. Bonds11

About 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol

3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol (PubChem CID 162153886) has the molecular formula C88H126F20N4O4S and a molecular weight of 1716.03 g/mol. Its IUPAC name is 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol
PubChem CID162153886
Molecular FormulaC88H126F20N4O4S
Molecular Weight1716.03 g/mol
Exact Mass1714.92
IUPAC Name3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol
SMILESCC(=O)OC(C)(C)C(C)C.CC(C)(C)CC1CC1.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)(C)c1csc2ccccc12.CC(C)CC(O)(C(F)(F)F)C(F)(F)F.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)c1ccoc1.Cc1cc(C(C)C)nn1C
InChIInChI=1S/C12H14S.C11H13F3.C10H10F4.C9H10F3N.C8H13F4N.C8H14N2.C8H16O2.C8H16.C7H10F6O.C7H10O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;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;1-6(2)8(4,5)10-7(3)9;1-8(2,3)6-7-4-5-7;1-4(2)3-5(14,6(8,9)10)7(11,12)13;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;6H,1-5H3;7H,4-6H2,1-3H3;4,14H,3H2,1-2H3;3-6H,1-2H3
InChIKeyZLOJVUOMFSDPRK-UHFFFAOYSA-N
XLogP29.58
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001716.03
LogP ≤ 529.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol with MolForge

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Related Compounds

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
2-tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;2-chloro-6-methyl-4-propan-2-ylpyridine;1,3-difluoro-5-(2-methylpropyl)benzene;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;2-methylpentan-3-ylbenzene;3-propan-2-ylfuran;5-propan-2-yl-2-(trifluoromethyl)pyridine;3,3,4,4-tetrafluoro-1-(2-methylpropyl)pyrrolidine;(2R)-1,1,1-trifluoro-2,4-dimethylpentane;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentane
CID 157366681
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
2-Tert-butylbenzonitrile;3-tert-butyl-1-benzothiophene;2-chloro-6-methyl-4-propan-2-ylpyridine;1,3-difluoro-5-(2-methylpropyl)benzene;2,4-dimethylhexane;1,5-dimethyl-3-propan-2-ylpyrazole;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 161894696

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol (CID 162153886) is 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol is CC(=O)OC(C)(C)C(C)C.CC(C)(C)CC1CC1.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)(C)c1csc2ccccc12.CC(C)CC(O)(C(F)(F)F)C(F)(F)F.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)c1ccoc1.Cc1cc(C(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is ZLOJVUOMFSDPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S.C11H13F3.C10H10F4.C9H10F3N.C8H13F4N.C8H14N2.C8H16O2.C8H16.C7H10F6O.C7H10O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11;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;1-6(2)8(4,5)10-7(3)9;1-8(2,3)6-7-4-5-7;1-4(2)3-5(14,6(8,9)10)7(11,12)13;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;4-7H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;6H,1-5H3;7H,4-6H2,1-3H3;4,14H,3H2,1-2H3;3-6H,1-2H3.
What are the key properties of 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol?
3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 1716.03 g/mol, XLogP of 29.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-benzothiophene;1-tert-butyl-2-(trifluoromethyl)benzene;2,3-dimethylbutan-2-yl acetate;1,5-dimethyl-3-propan-2-ylpyrazole;2,2-dimethylpropylcyclopropane;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;1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 162153886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).