1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline

C188H248F5N17O11S5 — CID 159161480

IUPAC1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
SMILESCC(C)Sc1nc2sccn2c1C(C)C.CC(C)c1cc(F)cc2c1OCOC2.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1.CC(C)c1ccc(N2CCN(C)CC2)cc1.CC(C)c1ccc2c(c1)OCCN2C.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1cccc(F)c1F.CC(C)c1cccn1-c1ncccn1.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1ccncc1N.CC(C)c1cnc2ccccc2c1.CC(C)c1nc2ccccc2n1C.CSCCC(C)C.CSc1ccc(C(C)C)cc1.Cc1noc(C)c1C(C)C.Cc1onc(-c2ccccc2)c1C(C)C
InChIInChI=1S/C14H22N2.C13H15NO3S.C13H15NO.C12H17NO.2C12H13N.C11H13FO2.C11H13N3.C11H16N2S2.C11H14N2.C11H14O2.C10H14S.2C9H10F2.C8H12N2.C8H13NO.C7H10O.C6H14S/c1-12(2)13-4-6-14(7-5-13)16-10-8-15(3)9-11-16;1-9(2)12-7-8-13(17-12)10-3-5-11(6-4-10)18(14,15)16;1-9(2)12-10(3)15-14-13(12)11-7-5-4-6-8-11;1-9(2)10-4-5-11-12(8-10)14-7-6-13(11)3;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-7(2)10-4-9(12)3-8-5-13-6-14-11(8)10;1-9(2)10-5-3-8-14(10)11-12-6-4-7-13-11;1-7(2)9-10(15-8(3)4)12-11-13(9)5-6-14-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)7-4-3-5-8(10)9(7)11;1-6(2)7-3-4-10-5-8(7)9;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-4-3-5-8-7;1-6(2)4-5-7-3/h4-7,12H,8-11H2,1-3H3;3-9H,1-2H3,(H2,14,15,16);4-9H,1-3H3;4-5,8-9H,6-7H2,1-3H3;2*3-9H,1-2H3;3-4,7H,5-6H2,1-2H3;3-9H,1-2H3;5-8H,1-4H3;4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;4-8H,1-3H3;2*3-6H,1-2H3;3-6H,9H2,1-2H3;5H,1-4H3;3-6H,1-2H3;6H,4-5H2,1-3H3
InChIKeyKKNNJVGOOOGICZ-UHFFFAOYSA-N
MW3177.48 g/mol
LogP51.62
Rot. Bonds28

About 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline

1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline (PubChem CID 159161480) has the molecular formula C188H248F5N17O11S5 and a molecular weight of 3177.48 g/mol. Its IUPAC name is 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline.

Molecular Properties

Compound Name1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
PubChem CID159161480
Molecular FormulaC188H248F5N17O11S5
Molecular Weight3177.48 g/mol
Exact Mass3174.79
IUPAC Name1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
SMILESCC(C)Sc1nc2sccn2c1C(C)C.CC(C)c1cc(F)cc2c1OCOC2.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1.CC(C)c1ccc(N2CCN(C)CC2)cc1.CC(C)c1ccc2c(c1)OCCN2C.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1cccc(F)c1F.CC(C)c1cccn1-c1ncccn1.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1ccncc1N.CC(C)c1cnc2ccccc2c1.CC(C)c1nc2ccccc2n1C.CSCCC(C)C.CSc1ccc(C(C)C)cc1.Cc1noc(C)c1C(C)C.Cc1onc(-c2ccccc2)c1C(C)C
InChIInChI=1S/C14H22N2.C13H15NO3S.C13H15NO.C12H17NO.2C12H13N.C11H13FO2.C11H13N3.C11H16N2S2.C11H14N2.C11H14O2.C10H14S.2C9H10F2.C8H12N2.C8H13NO.C7H10O.C6H14S/c1-12(2)13-4-6-14(7-5-13)16-10-8-15(3)9-11-16;1-9(2)12-7-8-13(17-12)10-3-5-11(6-4-10)18(14,15)16;1-9(2)12-10(3)15-14-13(12)11-7-5-4-6-8-11;1-9(2)10-4-5-11-12(8-10)14-7-6-13(11)3;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-7(2)10-4-9(12)3-8-5-13-6-14-11(8)10;1-9(2)10-5-3-8-14(10)11-12-6-4-7-13-11;1-7(2)9-10(15-8(3)4)12-11-13(9)5-6-14-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)7-4-3-5-8(10)9(7)11;1-6(2)7-3-4-10-5-8(7)9;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-4-3-5-8-7;1-6(2)4-5-7-3/h4-7,12H,8-11H2,1-3H3;3-9H,1-2H3,(H2,14,15,16);4-9H,1-3H3;4-5,8-9H,6-7H2,1-3H3;2*3-9H,1-2H3;3-4,7H,5-6H2,1-2H3;3-9H,1-2H3;5-8H,1-4H3;4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;4-8H,1-3H3;2*3-6H,1-2H3;3-6H,9H2,1-2H3;5H,1-4H3;3-6H,1-2H3;6H,4-5H2,1-3H3
InChIKeyKKNNJVGOOOGICZ-UHFFFAOYSA-N
XLogP51.62
TPSA324.89 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003177.48
LogP ≤ 551.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline with MolForge

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Launch Full Analysis

Related Compounds

3,5-difluoro-4-propan-2-ylbenzamide;3,5-difluoro-4-propan-2-ylbenzonitrile;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;5-fluoro-2-propan-2-ylpyrimidine;5-fluoro-4-propan-2-ylpyrimidine;3-fluoro-2-propan-2-yl-5-(trifluoromethyl)pyridine;2-methoxy-4-methyl-5-propan-2-ylpyridine;2-methoxy-5-propan-2-ylpyridine;3-methoxy-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrazine;3-methyl-2-propan-2-ylpyridine;2-phenyl-4-propan-2-yl-1,3-thiazole;4-phenyl-2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-2,1,3-benzoxadiazole;6-propan-2-yl-2,3-dihydro-1H-indole;2-propan-2-ylpyrazine;5-propan-2-ylpyridine-3-carbonitrile;4-(5-propan-2-ylthiophen-2-yl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine
CID 157319011
CID 157462783
CID 157462783
CID 157534866
CID 157534866
tert-butylbenzene;2-tert-butyl-1-benzofuran;4-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1,4-benzothiazine;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;7-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1H-quinoxaline;5-tert-butylimidazo[2,1-b][1,3]thiazole;5-tert-butyl-1H-imidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;5-tert-butyl-1,2-oxazole;3-tert-butylpyridine;8-tert-butylquinoline
CID 157552770
2-tert-butyl-1-benzofuran;4-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2,3-dihydro-1,4-benzothiazine;4-tert-butyl-2,3-dihydro-1,4-benzoxazine;7-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-3,4-dihydro-2H-quinoline;4-tert-butyl-2,3-dihydro-1H-quinoxaline;5-tert-butylimidazo[2,1-b][1,3]thiazole;5-tert-butyl-1H-imidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;5-tert-butyl-1,2-oxazole;3-tert-butylpyridine;5-tert-butylquinoline;8-tert-butylquinoline
CID 157795807
CID 158599425
CID 158599425
1,3-dichloro-5-(4-propan-2-ylphenyl)benzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;3-methyl-2-propan-2-yl-1-benzothiophene;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methylsulfanyl-4-propan-2-ylbenzene;2-phenyl-5-propan-2-yl-1,3-thiazole;3-(3-propan-2-ylphenyl)pyridine;3-(4-propan-2-ylphenyl)pyridine;4-(2-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 158940972
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;3-methyl-2-propan-2-yl-1-benzothiophene;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methylsulfanyl-4-propan-2-ylbenzene;2-phenyl-5-propan-2-yl-1,3-thiazole;3-(3-propan-2-ylphenyl)pyridine;3-(4-propan-2-ylphenyl)pyridine;4-(2-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 159449981
1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;3-methyl-2-propan-2-yl-1-benzothiophene;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;2-phenyl-5-propan-2-yl-1,3-thiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;4-(2-propan-2-ylphenyl)pyridine;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 159507647
benzene;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;2-tert-butyl-1,3-dihydroisoindole;2,3-dihydro-1H-isoindole;tetrakis(2,2-dimethylpropane);imidazo[1,2-a]pyridine;1H-indole;isoquinoline;pentadecakis(2-methylpropane);piperidine;propan-2-ylcyclohexane;pyridine;pyrimidine;quinazoline;quinoline;1,2,3,4-tetrahydronaphthalene;1,3-thiazole;thiophene
CID 160038052
3a,7a-dihydro-1,3-benzoxazole;3aH-benzotriazole;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,2,3-benzothiadiazole;2,1,3-benzothiadiazole;1,3-benzothiazole;1,2-benzoxazole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole;9H-carbazole;dibenzofuran;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-1,4-benzoxazine;2,3-dihydro-1H-pyrrolo[1,2-a]indole;1,2-dihydroquinoline;imidazo[1,2-a]pyridine;1H-indazole;bis(1H-indole);isoquinoline;methane;(2-methylpropane);quinoline;quinoxaline
CID 160258765
3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;3-methyl-2-propan-2-yl-1-benzothiophene;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;2-phenyl-5-propan-2-yl-1,3-thiazole;3-(3-propan-2-ylphenyl)pyridine;4-(2-propan-2-ylphenyl)pyridine;4-(3-propan-2-ylphenyl)pyridine;5-(4-propan-2-ylphenyl)pyrimidine;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline
CID 160500442

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline?
The IUPAC name of 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline (CID 159161480) is 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline.
What is the SMILES notation for 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline?
The canonical SMILES for 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline is CC(C)Sc1nc2sccn2c1C(C)C.CC(C)c1cc(F)cc2c1OCOC2.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1.CC(C)c1ccc(N2CCN(C)CC2)cc1.CC(C)c1ccc2c(c1)OCCN2C.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1cccc(F)c1F.CC(C)c1cccn1-c1ncccn1.CC(C)c1ccco1.CC(C)c1ccnc2ccccc12.CC(C)c1ccncc1N.CC(C)c1cnc2ccccc2c1.CC(C)c1nc2ccccc2n1C.CSCCC(C)C.CSc1ccc(C(C)C)cc1.Cc1noc(C)c1C(C)C.Cc1onc(-c2ccccc2)c1C(C)C.
What is the InChIKey of 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline?
The InChIKey is KKNNJVGOOOGICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2.C13H15NO3S.C13H15NO.C12H17NO.2C12H13N.C11H13FO2.C11H13N3.C11H16N2S2.C11H14N2.C11H14O2.C10H14S.2C9H10F2.C8H12N2.C8H13NO.C7H10O.C6H14S/c1-12(2)13-4-6-14(7-5-13)16-10-8-15(3)9-11-16;1-9(2)12-7-8-13(17-12)10-3-5-11(6-4-10)18(14,15)16;1-9(2)12-10(3)15-14-13(12)11-7-5-4-6-8-11;1-9(2)10-4-5-11-12(8-10)14-7-6-13(11)3;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-7(2)10-4-9(12)3-8-5-13-6-14-11(8)10;1-9(2)10-5-3-8-14(10)11-12-6-4-7-13-11;1-7(2)9-10(15-8(3)4)12-11-13(9)5-6-14-11;1-8(2)11-12-9-6-4-5-7-10(9)13(11)3;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-4-6-10(11-3)7-5-9;1-6(2)8-5-7(10)3-4-9(8)11;1-6(2)7-4-3-5-8(10)9(7)11;1-6(2)7-3-4-10-5-8(7)9;1-5(2)8-6(3)9-10-7(8)4;1-6(2)7-4-3-5-8-7;1-6(2)4-5-7-3/h4-7,12H,8-11H2,1-3H3;3-9H,1-2H3,(H2,14,15,16);4-9H,1-3H3;4-5,8-9H,6-7H2,1-3H3;2*3-9H,1-2H3;3-4,7H,5-6H2,1-2H3;3-9H,1-2H3;5-8H,1-4H3;4-8H,1-3H3;3-4,7-8H,5-6H2,1-2H3;4-8H,1-3H3;2*3-6H,1-2H3;3-6H,9H2,1-2H3;5H,1-4H3;3-6H,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline?
1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline has a molecular weight of 3177.48 g/mol, XLogP of 51.62, 28 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;6-fluoro-8-propan-2-yl-4H-1,3-benzodioxine;3-methyl-1-methylsulfanylbutane;5-methyl-3-phenyl-4-propan-2-yl-1,2-oxazole;1-methyl-2-propan-2-ylbenzimidazole;4-methyl-7-propan-2-yl-2,3-dihydro-1,4-benzoxazine;1-methyl-4-(4-propan-2-ylphenyl)piperazine;1-methylsulfanyl-4-propan-2-ylbenzene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-ylfuran;4-(5-propan-2-ylfuran-2-yl)benzenesulfonamide;5-propan-2-yl-6-propan-2-ylsulfanylimidazo[2,1-b][1,3]thiazole;4-propan-2-ylpyridin-3-amine;2-(2-propan-2-ylpyrrol-1-yl)pyrimidine;3-propan-2-ylquinoline;4-propan-2-ylquinoline is sourced from PubChem (CID 159161480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).