tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane

C285H461F11N28O8S — CID 163817141

IUPACtert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane
SMILESC.C#CC(C)(C)C.CC(=O)C(C)(C)C.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)C(=O)N1CCCCC1.CC(C)(C)C1CC1.CC(C)(C)C1CCCCC1.CC(C)(C)CN1CCCCC1.CC(C)(C)CNC(=O)C1CC1.CC(C)(C)CNC(=O)NC1CC1.CC(C)(C)N1CCCCC1.CC(C)(C)NC(=O)NC1CC1.CC(C)(C)NC1CC1.CC(C)(C)Nc1cccc(F)c1.CC(C)(C)Oc1cccc(F)c1.CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc(N)c(F)c1.CC(C)(C)c1ccc(O)cc1F.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC1=NCC=C1C(C)(C)C.CC1=NCC=C1C(C)(C)C.CC1=NCc2ccc(C(C)(C)C)cc21.CN1CCN(C(C)(C)C)CC1.CN1CCN(Cc2ccc(NC(=O)C(C)(C)C)cc2C(F)(F)F)CC1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1F.Cn1cc(C(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C18H26F3N3O.C13H17N.C12H16.C11H15F.C11H14N2S.2C11H14N2.C11H16.2C10H14FN.2C10H13FO.C10H19NO.C10H21N.C10H20.C10H14.C9H13F3N2.C9H18N2O.C9H20N2.C9H17NO.2C9H15N.C9H19N.C9H13N.C8H16N2O.C7H15N.C7H14.C6H12O.C6H10.CH4/c1-17(2,3)16(25)22-14-6-5-13(15(11-14)18(19,20)21)12-24-9-7-23(4)8-10-24;1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-12(2,3)10-9-11-7-5-4-6-8-11;1-8-6-5-7-9(10(8)12)11(2,3)4;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)12-9-6-4-5-8(11)7-9;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)12-9-6-4-5-8(11)7-9;1-10(2,3)9(12)11-7-5-4-6-8-11;1-10(2,3)9-11-7-5-4-6-8-11;2*1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)6-5-14(4)13-7(6)9(10,11)12;1-9(2,3)6-10-8(12)11-7-4-5-7;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)6-10-8(11)7-4-5-7;2*1-7-8(5-6-10-7)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)10-7(11)9-6-4-5-6;1-7(2,3)8-6-4-5-6;1-7(2,3)6-4-5-6;1-5(7)6(2,3)4;1-5-6(2,3)4;/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,8H2,1-4H3;4-10H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;5-8H,1-4H3;4-6H,12H2,1-3H3;4-7,12H,1-3H3;4-6,12H,1-3H3;4-7H,1-3H3;4-8H2,1-3H3;4-9H2,1-3H3;9H,4-8H2,1-3H3;4-8H,1-3H3;5H,1-4H3;7H,4-6H2,1-3H3,(H2,10,11,12);5-8H2,1-4H3;7H,4-6H2,1-3H3,(H,10,11);2*5H,6H2,1-4H3;4-8H2,1-3H3;4-7H,1-3H3;6H,4-5H2,1-3H3,(H2,9,10,11);6,8H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-4H3;1H,2-4H3;1H4/b;;10-9+;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyNSHWNUDZJRVBLP-JKLWDGBTSA-N
MW4649.06 g/mol
LogP74.33
Rot. Bonds13

About tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane

tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane (PubChem CID 163817141) has the molecular formula C285H461F11N28O8S and a molecular weight of 4649.06 g/mol. Its IUPAC name is tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane.

Molecular Properties

Compound Nametert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane
PubChem CID163817141
Molecular FormulaC285H461F11N28O8S
Molecular Weight4649.06 g/mol
Exact Mass4645.61
IUPAC Nametert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane
SMILESC.C#CC(C)(C)C.CC(=O)C(C)(C)C.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)C(=O)N1CCCCC1.CC(C)(C)C1CC1.CC(C)(C)C1CCCCC1.CC(C)(C)CN1CCCCC1.CC(C)(C)CNC(=O)C1CC1.CC(C)(C)CNC(=O)NC1CC1.CC(C)(C)N1CCCCC1.CC(C)(C)NC(=O)NC1CC1.CC(C)(C)NC1CC1.CC(C)(C)Nc1cccc(F)c1.CC(C)(C)Oc1cccc(F)c1.CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc(N)c(F)c1.CC(C)(C)c1ccc(O)cc1F.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC1=NCC=C1C(C)(C)C.CC1=NCC=C1C(C)(C)C.CC1=NCc2ccc(C(C)(C)C)cc21.CN1CCN(C(C)(C)C)CC1.CN1CCN(Cc2ccc(NC(=O)C(C)(C)C)cc2C(F)(F)F)CC1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1F.Cn1cc(C(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C18H26F3N3O.C13H17N.C12H16.C11H15F.C11H14N2S.2C11H14N2.C11H16.2C10H14FN.2C10H13FO.C10H19NO.C10H21N.C10H20.C10H14.C9H13F3N2.C9H18N2O.C9H20N2.C9H17NO.2C9H15N.C9H19N.C9H13N.C8H16N2O.C7H15N.C7H14.C6H12O.C6H10.CH4/c1-17(2,3)16(25)22-14-6-5-13(15(11-14)18(19,20)21)12-24-9-7-23(4)8-10-24;1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-12(2,3)10-9-11-7-5-4-6-8-11;1-8-6-5-7-9(10(8)12)11(2,3)4;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)12-9-6-4-5-8(11)7-9;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)12-9-6-4-5-8(11)7-9;1-10(2,3)9(12)11-7-5-4-6-8-11;1-10(2,3)9-11-7-5-4-6-8-11;2*1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)6-5-14(4)13-7(6)9(10,11)12;1-9(2,3)6-10-8(12)11-7-4-5-7;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)6-10-8(11)7-4-5-7;2*1-7-8(5-6-10-7)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)10-7(11)9-6-4-5-6;1-7(2,3)8-6-4-5-6;1-7(2,3)6-4-5-6;1-5(7)6(2,3)4;1-5-6(2,3)4;/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,8H2,1-4H3;4-10H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;5-8H,1-4H3;4-6H,12H2,1-3H3;4-7,12H,1-3H3;4-6,12H,1-3H3;4-7H,1-3H3;4-8H2,1-3H3;4-9H2,1-3H3;9H,4-8H2,1-3H3;4-8H,1-3H3;5H,1-4H3;7H,4-6H2,1-3H3,(H2,10,11,12);5-8H2,1-4H3;7H,4-6H2,1-3H3,(H,10,11);2*5H,6H2,1-4H3;4-8H2,1-3H3;4-7H,1-3H3;6H,4-5H2,1-3H3,(H2,9,10,11);6,8H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-4H3;1H,2-4H3;1H4/b;;10-9+;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyNSHWNUDZJRVBLP-JKLWDGBTSA-N
XLogP74.33
TPSA440.88 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds13
Heavy Atoms333
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004649.06
LogP ≤ 574.33
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane?
The IUPAC name of tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane (CID 163817141) is tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane.
What is the SMILES notation for tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane?
The canonical SMILES for tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane is C.C#CC(C)(C)C.CC(=O)C(C)(C)C.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)C(=O)N1CCCCC1.CC(C)(C)C1CC1.CC(C)(C)C1CCCCC1.CC(C)(C)CN1CCCCC1.CC(C)(C)CNC(=O)C1CC1.CC(C)(C)CNC(=O)NC1CC1.CC(C)(C)N1CCCCC1.CC(C)(C)NC(=O)NC1CC1.CC(C)(C)NC1CC1.CC(C)(C)Nc1cccc(F)c1.CC(C)(C)Oc1cccc(F)c1.CC(C)(C)c1c[nH]c2cccnc12.CC(C)(C)c1ccc(N)c(F)c1.CC(C)(C)c1ccc(O)cc1F.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2sc(N)nc2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC1=NCC=C1C(C)(C)C.CC1=NCC=C1C(C)(C)C.CC1=NCc2ccc(C(C)(C)C)cc21.CN1CCN(C(C)(C)C)CC1.CN1CCN(Cc2ccc(NC(=O)C(C)(C)C)cc2C(F)(F)F)CC1.Cc1ccc(C(C)(C)C)cc1.Cc1cccc(C(C)(C)C)c1F.Cn1cc(C(C)(C)C)c(C(F)(F)F)n1.
What is the InChIKey of tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane?
The InChIKey is NSHWNUDZJRVBLP-JKLWDGBTSA-N. The full InChI is InChI=1S/C18H26F3N3O.C13H17N.C12H16.C11H15F.C11H14N2S.2C11H14N2.C11H16.2C10H14FN.2C10H13FO.C10H19NO.C10H21N.C10H20.C10H14.C9H13F3N2.C9H18N2O.C9H20N2.C9H17NO.2C9H15N.C9H19N.C9H13N.C8H16N2O.C7H15N.C7H14.C6H12O.C6H10.CH4/c1-17(2,3)16(25)22-14-6-5-13(15(11-14)18(19,20)21)12-24-9-7-23(4)8-10-24;1-9-12-7-11(13(2,3)4)6-5-10(12)8-14-9;1-12(2,3)10-9-11-7-5-4-6-8-11;1-8-6-5-7-9(10(8)12)11(2,3)4;1-11(2,3)7-4-5-9-8(6-7)13-10(12)14-9;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-7-13-9-5-4-6-12-10(8)9;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)12-9-6-4-5-8(11)7-9;1-10(2,3)8-5-4-7(12)6-9(8)11;1-10(2,3)12-9-6-4-5-8(11)7-9;1-10(2,3)9(12)11-7-5-4-6-8-11;1-10(2,3)9-11-7-5-4-6-8-11;2*1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)6-5-14(4)13-7(6)9(10,11)12;1-9(2,3)6-10-8(12)11-7-4-5-7;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)6-10-8(11)7-4-5-7;2*1-7-8(5-6-10-7)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)10-7(11)9-6-4-5-6;1-7(2,3)8-6-4-5-6;1-7(2,3)6-4-5-6;1-5(7)6(2,3)4;1-5-6(2,3)4;/h5-6,11H,7-10,12H2,1-4H3,(H,22,25);5-7H,8H2,1-4H3;4-10H,1-3H3;5-7H,1-4H3;4-6H,1-3H3,(H2,12,13);4-7H,1-3H3,(H,12,13);4-7,13H,1-3H3;5-8H,1-4H3;4-6H,12H2,1-3H3;4-7,12H,1-3H3;4-6,12H,1-3H3;4-7H,1-3H3;4-8H2,1-3H3;4-9H2,1-3H3;9H,4-8H2,1-3H3;4-8H,1-3H3;5H,1-4H3;7H,4-6H2,1-3H3,(H2,10,11,12);5-8H2,1-4H3;7H,4-6H2,1-3H3,(H,10,11);2*5H,6H2,1-4H3;4-8H2,1-3H3;4-7H,1-3H3;6H,4-5H2,1-3H3,(H2,9,10,11);6,8H,4-5H2,1-3H3;6H,4-5H2,1-3H3;1-4H3;1H,2-4H3;1H4/b;;10-9+;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane?
tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane has a molecular weight of 4649.06 g/mol, XLogP of 74.33, 13 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;5-tert-butyl-1,3-benzothiazol-2-amine;tert-butylcyclohexane;N-tert-butylcyclopropanamine;tert-butylcyclopropane;1-tert-butyl-3-cyclopropylurea;N-tert-butyl-3-fluoroaniline;4-tert-butyl-2-fluoroaniline;1-tert-butyl-2-fluoro-3-methylbenzene;4-tert-butyl-3-fluorophenol;5-tert-butyl-1H-indazole;1-tert-butyl-4-methylbenzene;5-tert-butyl-3-methyl-1H-isoindole;1-tert-butyl-4-methylpiperazine;bis(4-tert-butyl-5-methyl-2H-pyrrole);4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;1-tert-butylpiperidine;2-tert-butylpyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;1-cyclopropyl-3-(2,2-dimethylpropyl)urea;3,3-dimethylbutan-2-one;[(E)-3,3-dimethylbut-1-enyl]benzene;3,3-dimethylbut-1-yne;2,2-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propanamide;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;N-(2,2-dimethylpropyl)cyclopropanecarboxamide;1-(2,2-dimethylpropyl)piperidine;1-fluoro-3-[(2-methylpropan-2-yl)oxy]benzene;methane is sourced from PubChem (CID 163817141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).