tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene

C187H229F32N9O5S3 — CID 160723727

IUPACtert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)CCc1ccccc1.CC(C)[C@H]1COC2(CCCCC2)O1.CC(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)c1c(F)c(F)cc(F)c1F.CC(C)c1c(F)cccc1F.CC(C)c1cc(C(F)(F)F)ccc1C(F)(F)F.CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cc(F)c(F)cc1F.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.CC(C)c1cccc(-c2nccs2)c1.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1N1CCN(C)CC1.CC(C)c1ccsc1.CC(C)c1cnc(N)s1
InChIInChI=1S/C18H28N2O2.C16H15F3.C14H22N2.C13H19NO.C12H13NS.C12H13N.2C11H10F6.C11H20O2.C11H16.C9H7F5.C9H8F4.2C9H9F3.C9H10F2.C7H10S.C6H10N2S/c1-14(2)15-6-8-16(9-7-15)19-10-12-20(13-11-19)17(21)22-18(3,4)5;1-11(2)13-4-3-5-14(10-13)12-6-8-15(9-7-12)16(17,18)19;1-12(2)13-6-4-5-7-14(13)16-10-8-15(3)9-11-16;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-9(2)10-4-3-5-11(8-10)12-13-6-7-14-12;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11(15,16)17;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-9(2)10-8-12-11(13-10)6-4-3-5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;1-3(2)4-5(10)7(12)9(14)8(13)6(4)11;1-4(2)7-8(12)5(10)3-6(11)9(7)13;1-5(2)6-3-8(11)9(12)4-7(6)10;1-5(2)6-3-7(10)9(12)8(11)4-6;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-3-4-8-5-7;1-4(2)5-3-8-6(7)9-5/h6-9,14H,10-13H2,1-5H3;3-11H,1-2H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;3-9H,1-2H3;3-9H,1-2H3;2*3-6H,1-2H3;9-10H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3H,1-2H3;3-4H,1-2H3;2*3-5H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4H,1-2H3,(H2,7,8)/t;;;;;;;;10-;;;;;;;;/m........1......../s1
InChIKeyRTKVZTKRUGAYOK-HVTXANLUSA-N
MW3387.08 g/mol
LogP58.69
Rot. Bonds24

About tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene

tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene (PubChem CID 160723727) has the molecular formula C187H229F32N9O5S3 and a molecular weight of 3387.08 g/mol. Its IUPAC name is tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Nametert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
PubChem CID160723727
Molecular FormulaC187H229F32N9O5S3
Molecular Weight3387.08 g/mol
Exact Mass3384.66
IUPAC Nametert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)CCc1ccccc1.CC(C)[C@H]1COC2(CCCCC2)O1.CC(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)c1c(F)c(F)cc(F)c1F.CC(C)c1c(F)cccc1F.CC(C)c1cc(C(F)(F)F)ccc1C(F)(F)F.CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cc(F)c(F)cc1F.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.CC(C)c1cccc(-c2nccs2)c1.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1N1CCN(C)CC1.CC(C)c1ccsc1.CC(C)c1cnc(N)s1
InChIInChI=1S/C18H28N2O2.C16H15F3.C14H22N2.C13H19NO.C12H13NS.C12H13N.2C11H10F6.C11H20O2.C11H16.C9H7F5.C9H8F4.2C9H9F3.C9H10F2.C7H10S.C6H10N2S/c1-14(2)15-6-8-16(9-7-15)19-10-12-20(13-11-19)17(21)22-18(3,4)5;1-11(2)13-4-3-5-14(10-13)12-6-8-15(9-7-12)16(17,18)19;1-12(2)13-6-4-5-7-14(13)16-10-8-15(3)9-11-16;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-9(2)10-4-3-5-11(8-10)12-13-6-7-14-12;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11(15,16)17;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-9(2)10-8-12-11(13-10)6-4-3-5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;1-3(2)4-5(10)7(12)9(14)8(13)6(4)11;1-4(2)7-8(12)5(10)3-6(11)9(7)13;1-5(2)6-3-8(11)9(12)4-7(6)10;1-5(2)6-3-7(10)9(12)8(11)4-6;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-3-4-8-5-7;1-4(2)5-3-8-6(7)9-5/h6-9,14H,10-13H2,1-5H3;3-11H,1-2H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;3-9H,1-2H3;3-9H,1-2H3;2*3-6H,1-2H3;9-10H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3H,1-2H3;3-4H,1-2H3;2*3-5H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4H,1-2H3,(H2,7,8)/t;;;;;;;;10-;;;;;;;;/m........1......../s1
InChIKeyRTKVZTKRUGAYOK-HVTXANLUSA-N
XLogP58.69
TPSA134.88 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003387.08
LogP ≤ 558.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;1-(4-propan-2-ylphenyl)imidazole;4-(4-propan-2-ylphenyl)morpholine;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
CID 157374632
tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;1,1,1,2,2,3,3-heptafluoro-4-methylpentane;3-methylbutylbenzene;3-methyl-1-propan-2-ylimidazo[1,5-a]pyridine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;5-propan-2-yl-7,7a-dihydro-4aH-cyclopenta[b]pyridine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,3-trifluoro-5-propan-2-ylbenzene
CID 158175333
1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;1-(4-propan-2-ylphenyl)imidazole;4-(4-propan-2-ylphenyl)morpholine;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
CID 158270085
tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene
CID 158547587
tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene
CID 159613118
2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;1-(4-propan-2-ylphenyl)imidazole;4-(4-propan-2-ylphenyl)morpholine;4-(4-propan-2-ylphenyl)pyridine;3-propan-2-ylthiophene;1-propan-2-yl-4-[2-(trifluoromethyl)phenyl]benzene;1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene
CID 160025131

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene?
The IUPAC name of tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene (CID 160723727) is tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene.
What is the SMILES notation for tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene?
The canonical SMILES for tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene is CC(C)CCc1ccccc1.CC(C)[C@H]1COC2(CCCCC2)O1.CC(C)c1c(F)c(F)c(F)c(F)c1F.CC(C)c1c(F)c(F)cc(F)c1F.CC(C)c1c(F)cccc1F.CC(C)c1cc(C(F)(F)F)ccc1C(F)(F)F.CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1cc(F)c(F)cc1F.CC(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.CC(C)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)c1ccc(N2CCOCC2)cc1.CC(C)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.CC(C)c1cccc(-c2nccs2)c1.CC(C)c1cccc2cnccc12.CC(C)c1ccccc1N1CCN(C)CC1.CC(C)c1ccsc1.CC(C)c1cnc(N)s1.
What is the InChIKey of tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene?
The InChIKey is RTKVZTKRUGAYOK-HVTXANLUSA-N. The full InChI is InChI=1S/C18H28N2O2.C16H15F3.C14H22N2.C13H19NO.C12H13NS.C12H13N.2C11H10F6.C11H20O2.C11H16.C9H7F5.C9H8F4.2C9H9F3.C9H10F2.C7H10S.C6H10N2S/c1-14(2)15-6-8-16(9-7-15)19-10-12-20(13-11-19)17(21)22-18(3,4)5;1-11(2)13-4-3-5-14(10-13)12-6-8-15(9-7-12)16(17,18)19;1-12(2)13-6-4-5-7-14(13)16-10-8-15(3)9-11-16;1-11(2)12-3-5-13(6-4-12)14-7-9-15-10-8-14;1-9(2)10-4-3-5-11(8-10)12-13-6-7-14-12;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-6(2)8-5-7(10(12,13)14)3-4-9(8)11(15,16)17;1-6(2)8-4-3-7(10(12,13)14)5-9(8)11(15,16)17;1-9(2)10-8-12-11(13-10)6-4-3-5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;1-3(2)4-5(10)7(12)9(14)8(13)6(4)11;1-4(2)7-8(12)5(10)3-6(11)9(7)13;1-5(2)6-3-8(11)9(12)4-7(6)10;1-5(2)6-3-7(10)9(12)8(11)4-6;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-3-4-8-5-7;1-4(2)5-3-8-6(7)9-5/h6-9,14H,10-13H2,1-5H3;3-11H,1-2H3;4-7,12H,8-11H2,1-3H3;3-6,11H,7-10H2,1-2H3;3-9H,1-2H3;3-9H,1-2H3;2*3-6H,1-2H3;9-10H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3H,1-2H3;3-4H,1-2H3;2*3-5H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4H,1-2H3,(H2,7,8)/t;;;;;;;;10-;;;;;;;;/m........1......../s1.
What are the key properties of tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene?
tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene has a molecular weight of 3387.08 g/mol, XLogP of 58.69, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-propan-2-ylphenyl)piperazine-1-carboxylate;1,3-difluoro-2-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-4-(2-propan-2-ylphenyl)piperazine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-propan-2-yl-2,4-bis(trifluoromethyl)benzene;2-propan-2-yl-1,4-bis(trifluoromethyl)benzene;(3S)-3-propan-2-yl-1,4-dioxaspiro[4.5]decane;5-propan-2-ylisoquinoline;4-(4-propan-2-ylphenyl)morpholine;2-(3-propan-2-ylphenyl)-1,3-thiazole;5-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylthiophene;1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]benzene;1,2,4,5-tetrafluoro-3-propan-2-ylbenzene;1,2,3-trifluoro-5-propan-2-ylbenzene;1,2,4-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 160723727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).