tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene

C256H377F5N8O14S2 — CID 160535402

IUPACtert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
SMILESCC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)C1CC2CCC1C2.CC(C)C1CCCCC1.CC(C)OC(C)c1ccccc1.CC(C)OCc1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(N2CCCCC2)nc1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccsc1.CCN(CC)c1ccc(C(C)C)cc1.CCOC(=O)Cc1ccc(C(C)C)cn1.CCOc1ccc(C(C)C)cc1.CCOc1cccc(C(C)C)c1.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cc(C(C)C)ccc1C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C.Cc1nc(-c2ccc(C(C)C)s2)no1
InChIInChI=1S/C13H20N2.C13H21N.C12H17NO2.C12H15N.C11H15FO.C11H15F.C11H17N.C11H22O2.5C11H16O.C11H16.C10H11F3O.C10H12N2OS.2C10H14O.C10H18.3C10H14.C9H18.C7H10S/c1-11(2)12-6-7-13(14-10-12)15-8-4-3-5-9-15;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-8(2)10-4-6-11(7-5-10)9(3)12;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-4-12-11-7-5-10(6-8-11)9(2)3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)8-4-5-9(14-8)10-11-7(3)13-12-10;1-8(2)9-5-4-6-10(7-9)11-3;1-9(2)11-8-10-6-4-3-5-7-10;1-7(2)10-6-8-3-4-9(10)5-8;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7/h6-7,10-11H,3-5,8-9H2,1-2H3;7-11H,5-6H2,1-4H3;5-6,8-9H,4,7H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3;4-9H,1-3H3;5-9H,1-4H3;8H,1-7H3;2*5-8H,1-4H3;4-10H,1-3H3;2*5-9H,4H2,1-3H3;5-8H,1-4H3;3-7H,1-2H3;4-6H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;7-10H,3-6H2,1-2H3;3*4-8H,1-3H3;8-9H,3-7H2,1-2H3;3-6H,1-2H3
InChIKeyQWBYCZXMZPRGLF-UHFFFAOYSA-N
MW3950.00 g/mol
LogP75.62
Rot. Bonds48

About tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene

tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene (PubChem CID 160535402) has the molecular formula C256H377F5N8O14S2 and a molecular weight of 3950.00 g/mol. Its IUPAC name is tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Nametert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
PubChem CID160535402
Molecular FormulaC256H377F5N8O14S2
Molecular Weight3950.00 g/mol
Exact Mass3946.84
IUPAC Nametert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene
SMILESCC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)C1CC2CCC1C2.CC(C)C1CCCCC1.CC(C)OC(C)c1ccccc1.CC(C)OCc1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(N2CCCCC2)nc1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccsc1.CCN(CC)c1ccc(C(C)C)cc1.CCOC(=O)Cc1ccc(C(C)C)cn1.CCOc1ccc(C(C)C)cc1.CCOc1cccc(C(C)C)c1.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cc(C(C)C)ccc1C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C.Cc1nc(-c2ccc(C(C)C)s2)no1
InChIInChI=1S/C13H20N2.C13H21N.C12H17NO2.C12H15N.C11H15FO.C11H15F.C11H17N.C11H22O2.5C11H16O.C11H16.C10H11F3O.C10H12N2OS.2C10H14O.C10H18.3C10H14.C9H18.C7H10S/c1-11(2)12-6-7-13(14-10-12)15-8-4-3-5-9-15;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-8(2)10-4-6-11(7-5-10)9(3)12;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-4-12-11-7-5-10(6-8-11)9(2)3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)8-4-5-9(14-8)10-11-7(3)13-12-10;1-8(2)9-5-4-6-10(7-9)11-3;1-9(2)11-8-10-6-4-3-5-7-10;1-7(2)10-6-8-3-4-9(10)5-8;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7/h6-7,10-11H,3-5,8-9H2,1-2H3;7-11H,5-6H2,1-4H3;5-6,8-9H,4,7H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3;4-9H,1-3H3;5-9H,1-4H3;8H,1-7H3;2*5-8H,1-4H3;4-10H,1-3H3;2*5-9H,4H2,1-3H3;5-8H,1-4H3;3-7H,1-2H3;4-6H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;7-10H,3-6H2,1-2H3;3*4-8H,1-3H3;8-9H,3-7H2,1-2H3;3-6H,1-2H3
InChIKeyQWBYCZXMZPRGLF-UHFFFAOYSA-N
XLogP75.62
TPSA215.02 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms285
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003950.00
LogP ≤ 575.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The IUPAC name of tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene (CID 160535402) is tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The canonical SMILES for tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene is CC(C)C(C)(C)C(=O)OC(C)(C)C.CC(C)C1CC2CCC1C2.CC(C)C1CCCCC1.CC(C)OC(C)c1ccccc1.CC(C)OCc1ccccc1.CC(C)c1ccc(C(C)F)cc1.CC(C)c1ccc(N(C)C)cc1.CC(C)c1ccc(N2CCCCC2)nc1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc2c1ccn2C.CC(C)c1ccsc1.CCN(CC)c1ccc(C(C)C)cc1.CCOC(=O)Cc1ccc(C(C)C)cn1.CCOc1ccc(C(C)C)cc1.CCOc1cccc(C(C)C)c1.COc1c(C)cccc1C(C)C.COc1c(F)cc(C)cc1C(C)C.COc1cc(C(C)C)ccc1C.COc1cccc(C(C)C)c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C)c1C(C)C.Cc1ccccc1C(C)C.Cc1nc(-c2ccc(C(C)C)s2)no1.
What is the InChIKey of tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene?
The InChIKey is QWBYCZXMZPRGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.C13H21N.C12H17NO2.C12H15N.C11H15FO.C11H15F.C11H17N.C11H22O2.5C11H16O.C11H16.C10H11F3O.C10H12N2OS.2C10H14O.C10H18.3C10H14.C9H18.C7H10S/c1-11(2)12-6-7-13(14-10-12)15-8-4-3-5-9-15;1-5-14(6-2)13-9-7-12(8-10-13)11(3)4;1-4-15-12(14)7-11-6-5-10(8-13-11)9(2)3;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-7(2)9-5-8(3)6-10(12)11(9)13-4;1-8(2)10-4-6-11(7-5-10)9(3)12;1-9(2)10-5-7-11(8-6-10)12(3)4;1-8(2)11(6,7)9(12)13-10(3,4)5;1-8(2)10-6-5-9(3)11(7-10)12-4;1-8(2)10-7-5-6-9(3)11(10)12-4;1-9(2)12-10(3)11-7-5-4-6-8-11;1-4-12-11-7-5-10(6-8-11)9(2)3;1-4-12-11-7-5-6-10(8-11)9(2)3;1-8(2)11-9(3)6-5-7-10(11)4;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-6(2)8-4-5-9(14-8)10-11-7(3)13-12-10;1-8(2)9-5-4-6-10(7-9)11-3;1-9(2)11-8-10-6-4-3-5-7-10;1-7(2)10-6-8-3-4-9(10)5-8;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-8(2)9-6-4-3-5-7-9;1-6(2)7-3-4-8-5-7/h6-7,10-11H,3-5,8-9H2,1-2H3;7-11H,5-6H2,1-4H3;5-6,8-9H,4,7H2,1-3H3;4-9H,1-3H3;5-7H,1-4H3;4-9H,1-3H3;5-9H,1-4H3;8H,1-7H3;2*5-8H,1-4H3;4-10H,1-3H3;2*5-9H,4H2,1-3H3;5-8H,1-4H3;3-7H,1-2H3;4-6H,1-3H3;4-8H,1-3H3;3-7,9H,8H2,1-2H3;7-10H,3-6H2,1-2H3;3*4-8H,1-3H3;8-9H,3-7H2,1-2H3;3-6H,1-2H3.
What are the key properties of tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene?
tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene has a molecular weight of 3950.00 g/mol, XLogP of 75.62, 48 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3-trimethylbutanoate;N,N-diethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylaniline;1,3-dimethyl-2-propan-2-ylbenzene;1-ethoxy-3-propan-2-ylbenzene;1-ethoxy-4-propan-2-ylbenzene;ethyl 2-(5-propan-2-yl-2-pyridinyl)acetate;1-(1-fluoroethyl)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-5-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-3-propan-2-ylbenzene;2-methoxy-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylindole;5-methyl-3-(5-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazole;2-piperidin-1-yl-5-propan-2-ylpyridine;2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclohexane;1-propan-2-yloxyethylbenzene;propan-2-yloxymethylbenzene;3-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 160535402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).