1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine

C141H193F7N12O11S3 — CID 159144512

IUPAC1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine
SMILESCC(C)C1=CCN=C1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(OCC(F)(F)F)nc1.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccncc1.CC(C)c1cnn(C(C)(C)C)c1.CCOc1ccc(C(C)C)cn1.COCn1cc(C(C)C)cn1.COc1cc(C(C)C)cnc1OC.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)o1.Cc1ccc(C(C)C)s1.Cc1nc2cc(C(C)C)ccc2o1.Cc1nc2cc(C(C)C)ccc2s1
InChIInChI=1S/C11H13NO.C11H13NS.C11H16O2.C10H12F3NO.C10H10F2O2.C10H18N2.C10H15NO2.C10H15NO.C10H11NS.C9H10F2.C8H14N2O.C8H11N.C8H12O.C8H12S.C7H11N/c2*1-7(2)9-4-5-11-10(6-9)12-8(3)13-11;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)8-3-4-9(14-5-8)15-6-10(11,12)13;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;1-8(2)9-6-11-12(7-9)10(3,4)5;1-7(2)8-5-9(12-3)10(13-4)11-6-8;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-9-10(5-8)6-11-3;1-7(2)8-3-5-9-6-4-8;2*1-6(2)8-5-4-7(3)9-8;1-6(2)7-3-4-8-5-7/h2*4-7H,1-3H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;6-8H,1-5H3;5-7H,1-4H3;5-8H,4H2,1-3H3;3-7H,1-2H3;3-6H,1-2H3;4-5,7H,6H2,1-3H3;3-7H,1-2H3;2*4-6H,1-3H3;3,5-6H,4H2,1-2H3
InChIKeyKIMXGGWDMWHVHL-UHFFFAOYSA-N
MW2461.35 g/mol
LogP41.55
Rot. Bonds25

About 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine

1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine (PubChem CID 159144512) has the molecular formula C141H193F7N12O11S3 and a molecular weight of 2461.35 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine
PubChem CID159144512
Molecular FormulaC141H193F7N12O11S3
Molecular Weight2461.35 g/mol
Exact Mass2459.40
IUPAC Name1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine
SMILESCC(C)C1=CCN=C1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(OCC(F)(F)F)nc1.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccncc1.CC(C)c1cnn(C(C)(C)C)c1.CCOc1ccc(C(C)C)cn1.COCn1cc(C(C)C)cn1.COc1cc(C(C)C)cnc1OC.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)o1.Cc1ccc(C(C)C)s1.Cc1nc2cc(C(C)C)ccc2o1.Cc1nc2cc(C(C)C)ccc2s1
InChIInChI=1S/C11H13NO.C11H13NS.C11H16O2.C10H12F3NO.C10H10F2O2.C10H18N2.C10H15NO2.C10H15NO.C10H11NS.C9H10F2.C8H14N2O.C8H11N.C8H12O.C8H12S.C7H11N/c2*1-7(2)9-4-5-11-10(6-9)12-8(3)13-11;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)8-3-4-9(14-5-8)15-6-10(11,12)13;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;1-8(2)9-6-11-12(7-9)10(3,4)5;1-7(2)8-5-9(12-3)10(13-4)11-6-8;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-9-10(5-8)6-11-3;1-7(2)8-3-5-9-6-4-8;2*1-6(2)8-5-4-7(3)9-8;1-6(2)7-3-4-8-5-7/h2*4-7H,1-3H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;6-8H,1-5H3;5-7H,1-4H3;5-8H,4H2,1-3H3;3-7H,1-2H3;3-6H,1-2H3;4-5,7H,6H2,1-3H3;3-7H,1-2H3;2*4-6H,1-3H3;3,5-6H,4H2,1-2H3
InChIKeyKIMXGGWDMWHVHL-UHFFFAOYSA-N
XLogP41.55
TPSA247.58 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002461.35
LogP ≤ 541.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine with MolForge

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Related Compounds

tert-butylbenzene;1-tert-butylcyclohexene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6-tert-butyl-2,3-dimethoxypyridine;4-tert-butyl-1-(2-fluoroethyl)pyrazole;6-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;4-(3-tert-butylphenyl)morpholine;4-tert-butyl-1-propan-2-ylpyrazole;3-tert-butylpyrazolo[1,5-a]pyridine;4-tert-butyl-1H-pyridin-2-one;4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyl-1,3-thiazole
CID 160198827
1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;tetrakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide
CID 157252887
5-chloro-6-propan-2-yl-2H-benzimidazole;5-fluoro-2-methyl-6-propan-2-yl-1,3-benzothiazole;5-fluoro-6-propan-2-yl-2H-benzimidazole;5-fluoro-6-propan-2-yl-1,3-benzothiazole;2-methylidene-6-propan-2-yl-3H-1-benzothiophene;bis(2-methyl-6-propan-2-yl-1,3-benzothiazole);2-methyl-6-propan-2-yl-1,3-benzoxazole;tris(3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyridine);bis(5-propan-2-yl-2H-benzimidazole);6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-2H-indole;5-propan-2-ylpyrazolo[1,5-a]pyridine;6-propan-2-yl-2-pyridin-3-yl-1,3-benzothiazole
CID 157676830
4,7-Dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);bis(4,7-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(2,5-dimethylpyrazine);3,6-dimethylpyridazine;ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)
CID 158452400
6-(2,7-Dimethylindazol-5-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,3-benzothiazole;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole;6-(2-methylindazol-5-yl)-2-(6-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1,3-benzothiazole
CID 159294117
4,7-Dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);bis(4,7-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;2,5-dimethylpyrazine;3,6-dimethylpyridazine;ethane;2,3,5,6-tetramethylthieno[3,2-b]furan
CID 159306008
4,7-Dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;3-methyl-1-(4-methylphenyl)pyrazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;3-methyl-4-(4-methylphenyl)thiophene
CID 159658215
2,6-Dimethyl-1-benzofuran;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;2,5-dimethylbenzotriazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;2,6-dimethylindazole;2,6-dimethyl-[1,3]oxazolo[5,4-b]pyridine;2,6-dimethyl-[1,3]oxazolo[5,4-c]pyridine
CID 160023431
6-[2-(1,3-benzodioxol-5-yl)-3-pyridinyl]-1,3-benzothiazole;N-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 160461554
1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;tetrakis(1-methyl-4-propan-2-ylbenzene);2-methyl-6-propan-2-yl-1,3-benzothiazole;2-methyl-6-propan-2-yl-1,3-benzoxazole;N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1,3-benzothiazole;1-(5-propan-2-yl-1,3-benzoxazol-2-yl)propan-2-one;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide
CID 161009218
5-fluoro-2-methyl-6-propan-2-yl-1,3-benzothiazole;3-fluoro-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyridine;4-fluoro-2-methyl-5-propan-2-ylpyrazolo[1,5-a]pyridine;4-fluoro-6-propan-2-yl-1,3-benzothiazole;5-fluoro-6-propan-2-yl-1,3-benzothiazole;3-fluoro-5-propan-2-ylpyrazolo[1,5-a]pyridine;4-fluoro-5-propan-2-ylpyrazolo[1,5-a]pyridine;6-fluoro-5-propan-2-ylpyrazolo[1,5-a]pyridine;methane;2-methylidene-6-propan-2-yl-3H-1-benzofuran;2-methylidene-6-propan-2-yl-3H-1-benzothiophene;bis(2-methyl-6-propan-2-yl-1,3-benzothiazole);3-methyl-5-propan-2-ylpyrazolo[1,5-a]pyridine;6-methyl-5-propan-2-ylpyrazolo[1,5-a]pyridine;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzoxazole;3-propan-2-yl-7H-cyclopenta[b]pyridine;5-propan-2-ylpyrazolo[1,5-a]pyridine
CID 161220445
Bis(2,4-dimethyl-7-prop-1-ynyl-1,3-benzodioxole);2,4-dimethyl-7-prop-1-ynyl-1,3-benzoxazole;2,7-dimethyl-4-prop-1-ynyl-1,3-benzoxazole;ethane;2-methyl-5-(4-methylphenyl)furan;1-methyl-3-(4-methylphenyl)pyrazole;3-methyl-1-(4-methylphenyl)pyrazole;2-methyl-5-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyridine;4-methyl-2-(4-methylphenyl)-1,3-thiazole;5-methyl-2-(4-methylphenyl)-1,3-thiazole;2-methyl-5-(4-methylphenyl)thiophene;4-methyl-2-(4-methylphenyl)thiophene
CID 161461091

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine?
The IUPAC name of 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine (CID 159144512) is 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine is CC(C)C1=CCN=C1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(OCC(F)(F)F)nc1.CC(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)c1ccc2ncsc2c1.CC(C)c1ccncc1.CC(C)c1cnn(C(C)(C)C)c1.CCOc1ccc(C(C)C)cn1.COCn1cc(C(C)C)cn1.COc1cc(C(C)C)cnc1OC.COc1ccc(C(C)C)cc1OC.Cc1ccc(C(C)C)o1.Cc1ccc(C(C)C)s1.Cc1nc2cc(C(C)C)ccc2o1.Cc1nc2cc(C(C)C)ccc2s1.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine?
The InChIKey is KIMXGGWDMWHVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C11H13NS.C11H16O2.C10H12F3NO.C10H10F2O2.C10H18N2.C10H15NO2.C10H15NO.C10H11NS.C9H10F2.C8H14N2O.C8H11N.C8H12O.C8H12S.C7H11N/c2*1-7(2)9-4-5-11-10(6-9)12-8(3)13-11;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-7(2)8-3-4-9(14-5-8)15-6-10(11,12)13;1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8;1-8(2)9-6-11-12(7-9)10(3,4)5;1-7(2)8-5-9(12-3)10(13-4)11-6-8;1-4-12-10-6-5-9(7-11-10)8(2)3;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-9-10(5-8)6-11-3;1-7(2)8-3-5-9-6-4-8;2*1-6(2)8-5-4-7(3)9-8;1-6(2)7-3-4-8-5-7/h2*4-7H,1-3H3;5-8H,1-4H3;3-5,7H,6H2,1-2H3;3-6H,1-2H3;6-8H,1-5H3;5-7H,1-4H3;5-8H,4H2,1-3H3;3-7H,1-2H3;3-6H,1-2H3;4-5,7H,6H2,1-3H3;3-7H,1-2H3;2*4-6H,1-3H3;3,5-6H,4H2,1-2H3.
What are the key properties of 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine?
1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine has a molecular weight of 2461.35 g/mol, XLogP of 41.55, 25 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylpyrazole;1,2-difluoro-4-propan-2-ylbenzene;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1,2-dimethoxy-4-propan-2-ylbenzene;2,3-dimethoxy-5-propan-2-ylpyridine;2-ethoxy-5-propan-2-ylpyridine;1-(methoxymethyl)-4-propan-2-ylpyrazole;2-methyl-5-propan-2-yl-1,3-benzothiazole;2-methyl-5-propan-2-yl-1,3-benzoxazole;2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-ylthiophene;6-propan-2-yl-1,3-benzothiazole;4-propan-2-ylpyridine;4-propan-2-yl-2H-pyrrole;5-propan-2-yl-2-(2,2,2-trifluoroethoxy)pyridine is sourced from PubChem (CID 159144512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).