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

C128H175ClF23N7OS — CID 157366681

IUPAC2-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
SMILESCC(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)CN1CC(F)(F)C(F)(F)C1.CC(C)C[C@@H](C)C(F)(F)F.CC(C)Cc1cc(F)cc(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.CCC(c1ccccc1)C(C)C.Cc1cc(C(C)C)cc(Cl)n1.Cc1cc(C(C)C)nn1C
InChIInChI=1S/C12H14S.C12H18.C11H13N.C10H10F4.C10H12F2.C10H10FN.C9H12ClN.C9H10F3N.C8H13F4N.C8H14N2.C8H16.C7H10F6.C7H13F3.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;1-6(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;1-6(2)8-4-7(3)11-9(10)5-8;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;1-4(2)3-5(6(8,9)10)7(11,12)13;1-5(2)4-6(3)7(8,9)10;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;5-10,12H,4H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3;4-7H,3H2,1-2H3;3-5,7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;7H,4-6H2,1-3H3;4-5H,3H2,1-2H3;5-6H,4H2,1-3H3;3-6H,1-2H3/t;;;;;;;;;;;;6-;/m............1./s1
InChIKeyBJGOPEBNYPXFNW-HKSUVYSYSA-N
MW2332.33 g/mol
LogP43.55
Rot. Bonds18

About 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

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 (PubChem CID 157366681) has the molecular formula C128H175ClF23N7OS and a molecular weight of 2332.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157366681
Molecular FormulaC128H175ClF23N7OS
Molecular Weight2332.33 g/mol
Exact Mass2330.29
IUPAC Name2-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
SMILESCC(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)CN1CC(F)(F)C(F)(F)C1.CC(C)C[C@@H](C)C(F)(F)F.CC(C)Cc1cc(F)cc(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.CCC(c1ccccc1)C(C)C.Cc1cc(C(C)C)cc(Cl)n1.Cc1cc(C(C)C)nn1C
InChIInChI=1S/C12H14S.C12H18.C11H13N.C10H10F4.C10H12F2.C10H10FN.C9H12ClN.C9H10F3N.C8H13F4N.C8H14N2.C8H16.C7H10F6.C7H13F3.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;1-6(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;1-6(2)8-4-7(3)11-9(10)5-8;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;1-4(2)3-5(6(8,9)10)7(11,12)13;1-5(2)4-6(3)7(8,9)10;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;5-10,12H,4H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3;4-7H,3H2,1-2H3;3-5,7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;7H,4-6H2,1-3H3;4-5H,3H2,1-2H3;5-6H,4H2,1-3H3;3-6H,1-2H3/t;;;;;;;;;;;;6-;/m............1./s1
InChIKeyBJGOPEBNYPXFNW-HKSUVYSYSA-N
XLogP43.55
TPSA107.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms161
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002332.33
LogP ≤ 543.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CN1CC(F)(F)C(F)(F)C1.CC(C)C[C@@H](C)C(F)(F)F.CC(C)Cc1cc(F)cc(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.CCC(c1ccccc1)C(C)C.Cc1cc(C(C)C)cc(Cl)n1.Cc1cc(C(C)C)nn1C.
What is the InChIKey of 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?
The InChIKey is BJGOPEBNYPXFNW-HKSUVYSYSA-N. The full InChI is InChI=1S/C12H14S.C12H18.C11H13N.C10H10F4.C10H12F2.C10H10FN.C9H12ClN.C9H10F3N.C8H13F4N.C8H14N2.C8H16.C7H10F6.C7H13F3.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;1-6(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;1-6(2)8-4-7(3)11-9(10)5-8;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;1-4(2)3-5(6(8,9)10)7(11,12)13;1-5(2)4-6(3)7(8,9)10;1-6(2)7-3-4-8-5-7/h4-8H,1-3H3;5-10,12H,4H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3;4-7H,3H2,1-2H3;3-5,7H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;6H,3-5H2,1-2H3;5-6H,1-4H3;7H,4-6H2,1-3H3;4-5H,3H2,1-2H3;5-6H,4H2,1-3H3;3-6H,1-2H3/t;;;;;;;;;;;;6-;/m............1./s1.
What are the key properties of 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?
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 has a molecular weight of 2332.33 g/mol, XLogP of 43.55, 18 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;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 is sourced from PubChem (CID 157366681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).