butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)

C217H264ClF7N20O15S2 — CID 159896056

About butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)

butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene) (PubChem CID 159896056) has the molecular formula C217H264ClF7N20O15S2 and a molecular weight of 3625.20 g/mol. Its IUPAC name is butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene).

Molecular Properties

• Compound Name: butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)
• PubChem CID: 159896056
• Molecular Formula: C217H264ClF7N20O15S2
• Molecular Weight: 3625.20 g/mol
• Exact Mass: 3621.95
• IUPAC Name: butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)
• SMILES: CC#CC(C)(C)O.CC#CCO.CCCCO.COc1cc(C)cc(F)c1.COc1cc(C)cs1.COc1cccc(C)c1.Cc1cc(O)cc(Cl)c1.Cc1cc(O)cc(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(CN)s1.Cc1ccc(F)c(O)c1.Cc1ccc(F)cc1O.Cc1ccc(O)c(F)c1.Cc1ccc(O)cc1.Cc1ccc2[nH]cc(C)c2c1.Cc1ccc2c(C)[nH]nc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2cn[nH]c2c1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1cccc(CO)c1.Cc1cccc(F)c1.Cc1cccc(N)c1.Cc1cccc(O)c1.Cc1cccc2[nH]ncc12.Cc1ccccc1CO.Cc1cccnc1.Cc1cn[nH]c1.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1n[nH]c(C)c1C
• InChI: InChI=1S/2C10H11N.C9H10N2.C8H9FO.C8H9F.2C8H8N2.3C8H10O.2C8H10.C7H7ClO.4C7H7FO.C7H7F.C7H9N.2C7H8O.C6H8N2.C6H10N2.C6H9NS.C6H7N.C6H8OS.C6H10O.C5H7N3.C4H6N2.C4H10O.C4H6O/c1-7-3-4-10-9(5-7)8(2)6-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-6-3-4-8-7(2)10-11-9(8)5-6;1-6-3-7(9)5-8(4-6)10-2;1-6-3-4-7(2)8(9)5-6;1-6-2-3-7-5-9-10-8(7)4-6;1-6-3-2-4-8-7(6)5-9-10-8;1-7-4-3-5-8(6-7)9-2;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;2*1-7-4-3-5-8(2)6-7;2*1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-5-2-3-7(9)6(8)4-5;1-5-2-3-6(8)7(9)4-5;2*1-6-3-2-4-7(8)5-6;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-3-7-6(2)8-4-5;1-4-5(2)7-8-6(4)3;1-5-2-3-6(4-7)8-5;1-6-3-2-4-7-5-6;1-5-3-6(7-2)8-4-5;1-4-5-6(2,3)7;1-4-2-7-5(6)8-3-4;1-4-2-5-6-3-4;2*1-2-3-4-5/h2*3-6,11H,1-2H3;3-5H,1-2H3,(H,10,11);3-5H,1-2H3;3-5H,1-2H3;2*2-5H,1H3,(H,9,10);3-6H,1-2H3;2*2-5,9H,6H2,1H3;2*3-6H,1-2H3;5*2-4,9H,1H3;2-5H,1H3;2-5H,8H2,1H3;2*2-5,8H,1H3;3-4H,1-2H3;1-3H3,(H,7,8);2-3H,4,7H2,1H3;2-5H,1H3;3-4H,1-2H3;7H,1-3H3;2-3H,1H3,(H2,6,7,8);2-3H,1H3,(H,5,6);5H,2-4H2,1H3;5H,4H2,1H3
• InChIKey: NVIYCWYIFLJIJL-UHFFFAOYSA-N
• XLogP: 52.53
• TPSA: 587.94 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 8
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3625.20
LogP ≤ 5	52.53
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)?

The IUPAC name of butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene) (CID 159896056) is butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene).

What is the SMILES notation for butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)?

The canonical SMILES for butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene) is CC#CC(C)(C)O.CC#CCO.CCCCO.COc1cc(C)cc(F)c1.COc1cc(C)cs1.COc1cccc(C)c1.Cc1cc(O)cc(Cl)c1.Cc1cc(O)cc(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(CN)s1.Cc1ccc(F)c(O)c1.Cc1ccc(F)cc1O.Cc1ccc(O)c(F)c1.Cc1ccc(O)cc1.Cc1ccc2[nH]cc(C)c2c1.Cc1ccc2c(C)[nH]nc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2cn[nH]c2c1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1cccc(CO)c1.Cc1cccc(F)c1.Cc1cccc(N)c1.Cc1cccc(O)c1.Cc1cccc2[nH]ncc12.Cc1ccccc1CO.Cc1cccnc1.Cc1cn[nH]c1.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1n[nH]c(C)c1C.

What is the InChIKey of butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)?

The InChIKey is NVIYCWYIFLJIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11N.C9H10N2.C8H9FO.C8H9F.2C8H8N2.3C8H10O.2C8H10.C7H7ClO.4C7H7FO.C7H7F.C7H9N.2C7H8O.C6H8N2.C6H10N2.C6H9NS.C6H7N.C6H8OS.C6H10O.C5H7N3.C4H6N2.C4H10O.C4H6O/c1-7-3-4-10-9(5-7)8(2)6-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-6-3-4-8-7(2)10-11-9(8)5-6;1-6-3-7(9)5-8(4-6)10-2;1-6-3-4-7(2)8(9)5-6;1-6-2-3-7-5-9-10-8(7)4-6;1-6-3-2-4-8-7(6)5-9-10-8;1-7-4-3-5-8(6-7)9-2;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;2*1-7-4-3-5-8(2)6-7;2*1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-5-2-3-7(9)6(8)4-5;1-5-2-3-6(8)7(9)4-5;2*1-6-3-2-4-7(8)5-6;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-3-7-6(2)8-4-5;1-4-5(2)7-8-6(4)3;1-5-2-3-6(4-7)8-5;1-6-3-2-4-7-5-6;1-5-3-6(7-2)8-4-5;1-4-5-6(2,3)7;1-4-2-7-5(6)8-3-4;1-4-2-5-6-3-4;2*1-2-3-4-5/h2*3-6,11H,1-2H3;3-5H,1-2H3,(H,10,11);3-5H,1-2H3;3-5H,1-2H3;2*2-5H,1H3,(H,9,10);3-6H,1-2H3;2*2-5,9H,6H2,1H3;2*3-6H,1-2H3;5*2-4,9H,1H3;2-5H,1H3;2-5H,8H2,1H3;2*2-5,8H,1H3;3-4H,1-2H3;1-3H3,(H,7,8);2-3H,4,7H2,1H3;2-5H,1H3;3-4H,1-2H3;7H,1-3H3;2-3H,1H3,(H2,6,7,8);2-3H,1H3,(H,5,6);5H,2-4H2,1H3;5H,4H2,1H3.

What are the key properties of butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene)?

butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene) has a molecular weight of 3625.20 g/mol, XLogP of 52.53, 8 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-ol;but-2-yn-1-ol;3-chloro-5-methylphenol;3,6-dimethyl-2H-indazole;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methoxy-5-methylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;3-fluoro-5-methylphenol;5-fluoro-2-methylphenol;1-methoxy-3-methylbenzene;2-methoxy-4-methylthiophene;3-methylaniline;4-methyl-1H-indazole;6-methyl-1H-indazole;2-methylpent-3-yn-2-ol;3-methylphenol;4-methylphenol;(2-methylphenyl)methanol;(3-methylphenyl)methanol;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidin-2-amine;(5-methylthiophen-2-yl)methanamine;3,4,5-trimethyl-1H-pyrazole;bis(1,3-xylene) is sourced from PubChem (CID 159896056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).