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

C171H213F32N9O5S3 — CID 158175333

About 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

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 (PubChem CID 158175333) has the molecular formula C171H213F32N9O5S3 and a molecular weight of 3178.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158175333
• Molecular Formula: C171H213F32N9O5S3
• Molecular Weight: 3178.78 g/mol
• Exact Mass: 3176.53
• IUPAC Name: 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
• SMILES: CC(C)C(F)(F)C(F)(F)C(F)(F)F.CC(C)C1=CCC2N=CC=CC12.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)cccc1F.CC(C)c1cc(C(F)(F)F)ccc1C(F)(F)F.CC(C)c1cc(F)c(F)c(F)c1.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)c1ccsc1.CC(C)c1cnc(N)s1.Cc1nc(C(C)C)c2ccccn12
• InChI: InChI=1S/C18H28N2O2.C16H15F3.C13H19NO.C12H13NS.2C11H10F6.C11H14N2.C11H15N.C11H20O2.C11H16.C9H7F5.C9H9F3.C9H10F2.C7H10S.C6H7F7.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;1-11(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;1-6(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;1-8(2)11-10-6-4-5-7-13(10)9(3)12-11;1-8(2)9-5-6-11-10(9)4-3-7-12-11;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;1-5(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;1-3(2)4(7,8)5(9,10)6(11,12)13;1-4(2)5-3-8-6(7)9-5/h6-9,14H,10-13H2,1-5H3;3-11H,1-2H3;3-6,11H,7-10H2,1-2H3;3-9H,1-2H3;2*3-6H,1-2H3;4-8H,1-3H3;3-5,7-8,10-11H,6H2,1-2H3;9-10H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3H,1-2H3;3-4H,1-2H3,(H2,7,8)/t;;;;;;;;10-;;;;;;;/m........1......./s1
• InChIKey: FXXWQGNLCRAKCF-DLXSXHMXSA-N
• XLogP: 55.01
• TPSA: 145.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3178.78
LogP ≤ 5	55.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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;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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C(F)(F)C(F)(F)C(F)(F)F.CC(C)C1=CCC2N=CC=CC12.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)cccc1F.CC(C)c1cc(C(F)(F)F)ccc1C(F)(F)F.CC(C)c1cc(F)c(F)c(F)c1.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)c1ccsc1.CC(C)c1cnc(N)s1.Cc1nc(C(C)C)c2ccccn12.

What is the InChIKey of 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?

The InChIKey is FXXWQGNLCRAKCF-DLXSXHMXSA-N. The full InChI is InChI=1S/C18H28N2O2.C16H15F3.C13H19NO.C12H13NS.2C11H10F6.C11H14N2.C11H15N.C11H20O2.C11H16.C9H7F5.C9H9F3.C9H10F2.C7H10S.C6H7F7.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;1-11(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;1-6(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;1-8(2)11-10-6-4-5-7-13(10)9(3)12-11;1-8(2)9-5-6-11-10(9)4-3-7-12-11;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;1-5(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;1-3(2)4(7,8)5(9,10)6(11,12)13;1-4(2)5-3-8-6(7)9-5/h6-9,14H,10-13H2,1-5H3;3-11H,1-2H3;3-6,11H,7-10H2,1-2H3;3-9H,1-2H3;2*3-6H,1-2H3;4-8H,1-3H3;3-5,7-8,10-11H,6H2,1-2H3;9-10H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;3H,1-2H3;3-5H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3H,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;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?

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 has a molecular weight of 3178.78 g/mol, XLogP of 55.01, 23 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;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 is sourced from PubChem (CID 158175333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).