3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine

C223H292Cl6F11N25O8S7 — CID 162282061

IUPAC3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine
SMILESCC(C)c1cc(C2CC2)[nH]n1.CC(C)c1cc(Cl)c[nH]c1=O.CC(C)c1cc(O)cc(F)c1F.CC(C)c1cc(O)ccc1Cl.CC(C)c1cc2cccnc2s1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(F)c(F)c1O.CC(C)c1ccc2c(c1)nnn2C.CC(C)c1ccnc(Cl)c1F.CC(C)c1cn(C)nc1C(F)(F)F.CC(C)c1cn2ccsc2n1.CC(C)c1cn[nH]c1C1CCCCC1.CC(C)c1cncc(Cl)c1.CC(C)c1cnnc2ccccc12.CC(C)c1cscn1.CC(C)c1csnn1.CC(C)c1scc2c1OCCO2.COc1ccsc1C(C)C.Cc1c(F)cc(F)cc1C(C)C.Cc1c(F)ccc(C(C)C)c1Cl.Cc1cc(Cl)ccc1C(C)C.Cc1cccnc1C(C)C.Cc1ccnc(C(C)C)c1.Cc1nc(C(C)C)cs1.Cc1ncoc1C(C)C
InChIInChI=1S/C14H15N.C12H20N2.C11H12N2.C10H12ClF.C10H13Cl.C10H12F2.C10H13N3.C10H11NS.C9H11ClO.2C9H10F2O.C9H14N2.2C9H13N.C9H12O2S.C8H9ClFN.C8H10ClNO.C8H10ClN.C8H11F3N2.C8H10N2S.C8H12OS.C7H11NO.C7H11NS.C6H9NS.C5H8N2S/c1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-9(2)11-8-13-14-12(11)10-6-4-3-5-7-10;1-8(2)10-7-12-13-11-6-4-3-5-9(10)11;1-6(2)8-4-5-9(12)7(3)10(8)11;1-7(2)10-5-4-9(11)6-8(10)3;1-6(2)9-4-8(11)5-10(12)7(9)3;1-7(2)8-4-5-10-9(6-8)11-12-13(10)3;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-6(2)8-5-7(11)3-4-9(8)10;1-5(2)7-3-6(12)4-8(10)9(7)11;1-5(2)6-3-4-7(10)8(11)9(6)12;1-6(2)8-5-9(11-10-8)7-3-4-7;1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-8(3)5-4-6-10-9;1-6(2)9-8-7(5-12-9)10-3-4-11-8;1-5(2)6-3-4-11-8(9)7(6)10;1-5(2)7-3-6(9)4-10-8(7)11;1-6(2)7-3-8(9)5-10-4-7;1-5(2)6-4-13(3)12-7(6)8(9,10)11;1-6(2)7-5-10-3-4-11-8(10)9-7;1-6(2)8-7(9-3)4-5-10-8;1-5(2)7-6(3)8-4-9-7;1-5(2)7-4-9-6(3)8-7;1-5(2)6-3-8-4-7-6;1-4(2)5-3-8-7-6-5/h3-11H,1-2H3;8-10H,3-7H2,1-2H3,(H,13,14);3-8H,1-2H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;3-6,11H,1-2H3;2*3-5,12H,1-2H3;5-7H,3-4H2,1-2H3,(H,10,11);2*4-7H,1-3H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3;3-5H,1-2H3,(H,10,11);3-6H,1-2H3;4-5H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*4-5H,1-3H3;3-5H,1-2H3;3-4H,1-2H3
InChIKeyDFDPIQDSJYDRQY-UHFFFAOYSA-N
MW4097.12 g/mol
LogP70.21
Rot. Bonds29

About 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine

3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine (PubChem CID 162282061) has the molecular formula C223H292Cl6F11N25O8S7 and a molecular weight of 4097.12 g/mol. Its IUPAC name is 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine.

Molecular Properties

Compound Name3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine
PubChem CID162282061
Molecular FormulaC223H292Cl6F11N25O8S7
Molecular Weight4097.12 g/mol
Exact Mass4090.92
IUPAC Name3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine
SMILESCC(C)c1cc(C2CC2)[nH]n1.CC(C)c1cc(Cl)c[nH]c1=O.CC(C)c1cc(O)cc(F)c1F.CC(C)c1cc(O)ccc1Cl.CC(C)c1cc2cccnc2s1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(F)c(F)c1O.CC(C)c1ccc2c(c1)nnn2C.CC(C)c1ccnc(Cl)c1F.CC(C)c1cn(C)nc1C(F)(F)F.CC(C)c1cn2ccsc2n1.CC(C)c1cn[nH]c1C1CCCCC1.CC(C)c1cncc(Cl)c1.CC(C)c1cnnc2ccccc12.CC(C)c1cscn1.CC(C)c1csnn1.CC(C)c1scc2c1OCCO2.COc1ccsc1C(C)C.Cc1c(F)cc(F)cc1C(C)C.Cc1c(F)ccc(C(C)C)c1Cl.Cc1cc(Cl)ccc1C(C)C.Cc1cccnc1C(C)C.Cc1ccnc(C(C)C)c1.Cc1nc(C(C)C)cs1.Cc1ncoc1C(C)C
InChIInChI=1S/C14H15N.C12H20N2.C11H12N2.C10H12ClF.C10H13Cl.C10H12F2.C10H13N3.C10H11NS.C9H11ClO.2C9H10F2O.C9H14N2.2C9H13N.C9H12O2S.C8H9ClFN.C8H10ClNO.C8H10ClN.C8H11F3N2.C8H10N2S.C8H12OS.C7H11NO.C7H11NS.C6H9NS.C5H8N2S/c1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-9(2)11-8-13-14-12(11)10-6-4-3-5-7-10;1-8(2)10-7-12-13-11-6-4-3-5-9(10)11;1-6(2)8-4-5-9(12)7(3)10(8)11;1-7(2)10-5-4-9(11)6-8(10)3;1-6(2)9-4-8(11)5-10(12)7(9)3;1-7(2)8-4-5-10-9(6-8)11-12-13(10)3;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-6(2)8-5-7(11)3-4-9(8)10;1-5(2)7-3-6(12)4-8(10)9(7)11;1-5(2)6-3-4-7(10)8(11)9(6)12;1-6(2)8-5-9(11-10-8)7-3-4-7;1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-8(3)5-4-6-10-9;1-6(2)9-8-7(5-12-9)10-3-4-11-8;1-5(2)6-3-4-11-8(9)7(6)10;1-5(2)7-3-6(9)4-10-8(7)11;1-6(2)7-3-8(9)5-10-4-7;1-5(2)6-4-13(3)12-7(6)8(9,10)11;1-6(2)7-5-10-3-4-11-8(10)9-7;1-6(2)8-7(9-3)4-5-10-8;1-5(2)7-6(3)8-4-9-7;1-5(2)7-4-9-6(3)8-7;1-5(2)6-3-8-4-7-6;1-4(2)5-3-8-7-6-5/h3-11H,1-2H3;8-10H,3-7H2,1-2H3,(H,13,14);3-8H,1-2H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;3-6,11H,1-2H3;2*3-5,12H,1-2H3;5-7H,3-4H2,1-2H3,(H,10,11);2*4-7H,1-3H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3;3-5H,1-2H3,(H,10,11);3-6H,1-2H3;4-5H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*4-5H,1-3H3;3-5H,1-2H3;3-4H,1-2H3
InChIKeyDFDPIQDSJYDRQY-UHFFFAOYSA-N
XLogP70.21
TPSA425.14 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds29
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004097.12
LogP ≤ 570.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine?
The IUPAC name of 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine (CID 162282061) is 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine.
What is the SMILES notation for 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine?
The canonical SMILES for 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine is CC(C)c1cc(C2CC2)[nH]n1.CC(C)c1cc(Cl)c[nH]c1=O.CC(C)c1cc(O)cc(F)c1F.CC(C)c1cc(O)ccc1Cl.CC(C)c1cc2cccnc2s1.CC(C)c1ccc(-c2cccnc2)cc1.CC(C)c1ccc(F)c(F)c1O.CC(C)c1ccc2c(c1)nnn2C.CC(C)c1ccnc(Cl)c1F.CC(C)c1cn(C)nc1C(F)(F)F.CC(C)c1cn2ccsc2n1.CC(C)c1cn[nH]c1C1CCCCC1.CC(C)c1cncc(Cl)c1.CC(C)c1cnnc2ccccc12.CC(C)c1cscn1.CC(C)c1csnn1.CC(C)c1scc2c1OCCO2.COc1ccsc1C(C)C.Cc1c(F)cc(F)cc1C(C)C.Cc1c(F)ccc(C(C)C)c1Cl.Cc1cc(Cl)ccc1C(C)C.Cc1cccnc1C(C)C.Cc1ccnc(C(C)C)c1.Cc1nc(C(C)C)cs1.Cc1ncoc1C(C)C.
What is the InChIKey of 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine?
The InChIKey is DFDPIQDSJYDRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C12H20N2.C11H12N2.C10H12ClF.C10H13Cl.C10H12F2.C10H13N3.C10H11NS.C9H11ClO.2C9H10F2O.C9H14N2.2C9H13N.C9H12O2S.C8H9ClFN.C8H10ClNO.C8H10ClN.C8H11F3N2.C8H10N2S.C8H12OS.C7H11NO.C7H11NS.C6H9NS.C5H8N2S/c1-11(2)12-5-7-13(8-6-12)14-4-3-9-15-10-14;1-9(2)11-8-13-14-12(11)10-6-4-3-5-7-10;1-8(2)10-7-12-13-11-6-4-3-5-9(10)11;1-6(2)8-4-5-9(12)7(3)10(8)11;1-7(2)10-5-4-9(11)6-8(10)3;1-6(2)9-4-8(11)5-10(12)7(9)3;1-7(2)8-4-5-10-9(6-8)11-12-13(10)3;1-7(2)9-6-8-4-3-5-11-10(8)12-9;1-6(2)8-5-7(11)3-4-9(8)10;1-5(2)7-3-6(12)4-8(10)9(7)11;1-5(2)6-3-4-7(10)8(11)9(6)12;1-6(2)8-5-9(11-10-8)7-3-4-7;1-7(2)9-6-8(3)4-5-10-9;1-7(2)9-8(3)5-4-6-10-9;1-6(2)9-8-7(5-12-9)10-3-4-11-8;1-5(2)6-3-4-11-8(9)7(6)10;1-5(2)7-3-6(9)4-10-8(7)11;1-6(2)7-3-8(9)5-10-4-7;1-5(2)6-4-13(3)12-7(6)8(9,10)11;1-6(2)7-5-10-3-4-11-8(10)9-7;1-6(2)8-7(9-3)4-5-10-8;1-5(2)7-6(3)8-4-9-7;1-5(2)7-4-9-6(3)8-7;1-5(2)6-3-8-4-7-6;1-4(2)5-3-8-7-6-5/h3-11H,1-2H3;8-10H,3-7H2,1-2H3,(H,13,14);3-8H,1-2H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;3-7H,1-2H3;3-6,11H,1-2H3;2*3-5,12H,1-2H3;5-7H,3-4H2,1-2H3,(H,10,11);2*4-7H,1-3H3;5-6H,3-4H2,1-2H3;3-5H,1-2H3;3-5H,1-2H3,(H,10,11);3-6H,1-2H3;4-5H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;2*4-5H,1-3H3;3-5H,1-2H3;3-4H,1-2H3.
What are the key properties of 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine?
3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine has a molecular weight of 4097.12 g/mol, XLogP of 70.21, 29 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-2-methyl-4-propan-2-ylbenzene;2-chloro-3-fluoro-4-propan-2-ylpyridine;4-chloro-2-methyl-1-propan-2-ylbenzene;4-chloro-3-propan-2-ylphenol;3-chloro-5-propan-2-ylpyridine;5-chloro-3-propan-2-yl-1H-pyridin-2-one;5-cyclohexyl-4-propan-2-yl-1H-pyrazole;5-cyclopropyl-3-propan-2-yl-1H-pyrazole;1,5-difluoro-2-methyl-3-propan-2-ylbenzene;2,3-difluoro-6-propan-2-ylphenol;3,4-difluoro-5-propan-2-ylphenol;3-methoxy-2-propan-2-ylthiophene;1-methyl-5-propan-2-ylbenzotriazole;4-methyl-5-propan-2-yl-1,3-oxazole;3-methyl-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-methyl-4-propan-2-yl-1,3-thiazole;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;4-propan-2-ylcinnoline;5-propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine;6-propan-2-ylimidazo[2,1-b][1,3]thiazole;3-(4-propan-2-ylphenyl)pyridine;4-propan-2-ylthiadiazole;4-propan-2-yl-1,3-thiazole;2-propan-2-ylthieno[2,3-b]pyridine is sourced from PubChem (CID 162282061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).