1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine

C301H387BrClF7N38O4 — CID 160868839

IUPAC1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
SMILESCC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(N)cn1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)CN=N2.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc[n+]([O-])c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1CC=C2.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccn(C)c12.CC(C)c1cccc2n[nH]nc12.CC(C)c1cnc(C(F)(F)F)nc1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1ncc(N(C)C)cn1.COCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cc1.Cc1ccc(-c2n[nH]c(C(C)C)n2)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ncc(C(C)C)cn1
InChIInChI=1S/C13H14.C12H15N3.2C12H15N.C12H14.C11H13N3.2C11H14N2.3C11H13N.C10H12N4.C10H12N2.C10H15NO2.C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.C9H11N3.C9H15N3.2C9H13N.C8H9F3N2.2C8H12N2.C8H11NO/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)11-13-12(15-14-11)10-6-4-9(3)5-7-10;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)11-6-4-5-10-7-8-13(3)12(10)11;1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-8(2)9-4-5-10(11-6-9)13-7-12-3;1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-4-3-5-8-9(7)11-12-10-8;1-7(2)9-10-5-8(6-11-9)12(3)4;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-6(2)8-4-9-7(3)10-5-8;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-4-3-5-9(10)6-8/h3-10H,1-2H3;4-8H,1-3H3,(H,13,14,15);2*4-9H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3,(H,12,13,14);2*4-8H,1-3H3;3*3-8,12H,1-2H3;3-7H,1-2H3,(H,12,13,14);3-5,7H,6H2,1-2H3;4-6,8H,7H2,1-3H3;4-8H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);5-7H,1-4H3;2*4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3
InChIKeySLMMJCKYOUAULM-UHFFFAOYSA-N
MW4850.01 g/mol
LogP84.21
Rot. Bonds38

About 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine

1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 160868839) has the molecular formula C301H387BrClF7N38O4 and a molecular weight of 4850.01 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
PubChem CID160868839
Molecular FormulaC301H387BrClF7N38O4
Molecular Weight4850.01 g/mol
Exact Mass4845.00
IUPAC Name1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine
SMILESCC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(N)cn1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)CN=N2.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc[n+]([O-])c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1CC=C2.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccn(C)c12.CC(C)c1cccc2n[nH]nc12.CC(C)c1cnc(C(F)(F)F)nc1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1ncc(N(C)C)cn1.COCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cc1.Cc1ccc(-c2n[nH]c(C(C)C)n2)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ncc(C(C)C)cn1
InChIInChI=1S/C13H14.C12H15N3.2C12H15N.C12H14.C11H13N3.2C11H14N2.3C11H13N.C10H12N4.C10H12N2.C10H15NO2.C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.C9H11N3.C9H15N3.2C9H13N.C8H9F3N2.2C8H12N2.C8H11NO/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)11-13-12(15-14-11)10-6-4-9(3)5-7-10;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)11-6-4-5-10-7-8-13(3)12(10)11;1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-8(2)9-4-5-10(11-6-9)13-7-12-3;1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-4-3-5-8-9(7)11-12-10-8;1-7(2)9-10-5-8(6-11-9)12(3)4;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-6(2)8-4-9-7(3)10-5-8;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-4-3-5-9(10)6-8/h3-10H,1-2H3;4-8H,1-3H3,(H,13,14,15);2*4-9H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3,(H,12,13,14);2*4-8H,1-3H3;3*3-8,12H,1-2H3;3-7H,1-2H3,(H,12,13,14);3-5,7H,6H2,1-2H3;4-6,8H,7H2,1-3H3;4-8H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);5-7H,1-4H3;2*4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3
InChIKeySLMMJCKYOUAULM-UHFFFAOYSA-N
XLogP84.21
TPSA522.44 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms352
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004850.01
LogP ≤ 584.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine (CID 160868839) is 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine is CC(C)c1ccc(C(F)(F)F)nc1.CC(C)c1ccc(N)cn1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)CN=N2.CC(C)c1ccc2c(c1)ncn2C.CC(C)c1ccc[n+]([O-])c1.CC(C)c1cccc(Br)c1.CC(C)c1cccc(Cl)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1CC=C2.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2c1ncn2C.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccn(C)c12.CC(C)c1cccc2n[nH]nc12.CC(C)c1cnc(C(F)(F)F)nc1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1ncc(N(C)C)cn1.COCOc1ccc(C(C)C)cn1.COc1ccc(C(C)C)cc1.Cc1ccc(-c2n[nH]c(C(C)C)n2)cc1.Cc1ccc(C(C)C)cn1.Cc1ccc(C(C)C)nc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ncc(C(C)C)cn1.
What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?
The InChIKey is SLMMJCKYOUAULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C12H15N3.2C12H15N.C12H14.C11H13N3.2C11H14N2.3C11H13N.C10H12N4.C10H12N2.C10H15NO2.C10H14O.3C10H14.C9H11Br.C9H11Cl.C9H10F3N.C9H11F.C9H11N3.C9H15N3.2C9H13N.C8H9F3N2.2C8H12N2.C8H11NO/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)11-13-12(15-14-11)10-6-4-9(3)5-7-10;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-9(2)11-6-4-5-10-7-8-13(3)12(10)11;1-9(2)11-7-3-5-10-6-4-8-12(10)11;1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;1-8(2)9-4-5-11-10(6-9)12-7-13(11)3;1-8(2)9-5-4-6-10-11(9)12-7-13(10)3;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8;1-7(2)8-3-4-10-9(5-8)6-11-12-10;1-8(2)9-4-5-10(11-6-9)13-7-12-3;1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-4-8(13-5-7)9(10,11)12;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-4-3-5-8-9(7)11-12-10-8;1-7(2)9-10-5-8(6-11-9)12(3)4;1-7(2)9-5-4-8(3)10-6-9;1-7(2)9-5-4-8(3)6-10-9;1-5(2)6-3-12-7(13-4-6)8(9,10)11;1-6(2)8-4-9-7(3)10-5-8;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-4-3-5-9(10)6-8/h3-10H,1-2H3;4-8H,1-3H3,(H,13,14,15);2*4-9H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3,(H,12,13,14);2*4-8H,1-3H3;3*3-8,12H,1-2H3;3-7H,1-2H3,(H,12,13,14);3-5,7H,6H2,1-2H3;4-6,8H,7H2,1-3H3;4-8H,1-3H3;3*4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-6H,1-2H3,(H,10,11,12);5-7H,1-4H3;2*4-7H,1-3H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3.
What are the key properties of 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine?
1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 4850.01 g/mol, XLogP of 84.21, 38 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;N,N-dimethyl-2-propan-2-ylpyrimidin-5-amine;1-fluoro-3-propan-2-ylbenzene;2-(methoxymethoxy)-5-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzimidazole;1-methyl-5-propan-2-ylbenzimidazole;1-methyl-4-propan-2-ylindole;1-methyl-7-propan-2-ylindole;2-methyl-5-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrimidine;1-oxido-3-propan-2-ylpyridin-1-ium;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;4-propan-2-yl-2H-benzotriazole;5-propan-2-yl-3H-indazole;7-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole;bis(5-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;6-propan-2-ylpyridin-3-amine;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyridine;5-propan-2-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 160868839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).