But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene)

C₁₇₇H₂₁₆ClF₇N₁₂O₉ — CID 159831630

About But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene)

But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene) (PubChem CID 159831630) has the molecular formula C₁₇₇H₂₁₆ClF₇N₁₂O₉ and a molecular weight of 2824.19 g/mol. Its IUPAC name is but-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene).

Molecular Properties

• Compound Name: But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene)
• PubChem CID: 159831630
• Molecular Formula: C₁₇₇H₂₁₆ClF₇N₁₂O₉
• Molecular Weight: 2824.19 g/mol
• Exact Mass: 2821.64
• IUPAC Name: but-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene)
• SMILES: CC#CC(C)(C)O.CC#CCO.CCCCC.Cc1cc(C)cc(Cl)c1.Cc1cc(C)cc(F)c1.Cc1cc(C)cc(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(F)c(O)c1.Cc1ccc(F)cc1O.Cc1ccc(O)c(F)c1.Cc1ccc(O)cc1.Cc1ccc2c(C)[nH]nc2c1.Cc1ccc2cn[nH]c2c1.Cc1cccc(C)c1.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.Cc1n[nH]c(C)c1C
• InChI: InChI=1S/C9H10N2.C8H9Cl.3C8H9F.2C8H8N2.2C8H10O.3C8H10.3C7H7FO.C7H7F.C7H9N.2C7H8O.C6H10N2.C6H7N.C6H10O.C5H12.C4H6N2.C4H6O/c1-6-3-4-8-7(2)10-11-9(8)5-6;3*1-6-3-7(2)5-8(9)4-6;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;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;3*1-7-4-3-5-8(2)6-7;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;1-4-5(2)7-8-6(4)3;1-6-3-2-4-7-5-6;1-4-5-6(2,3)7;1-3-5-4-2;1-4-2-5-6-3-4;1-2-3-4-5/h3-5H,1-2H3,(H,10,11);4*3-5H,1-2H3;2*2-5H,1H3,(H,9,10);2*2-5,9H,6H2,1H3;3*3-6H,1-2H3;3*2-4,9H,1H3;2-5H,1H3;2-5H,8H2,1H3;2*2-5,8H,1H3;1-3H3,(H,7,8);2-5H,1H3;7H,1-3H3;3-5H2,1-2H3;2-3H,1H3,(H,5,6);5H,4H2,1H3
• InChIKey: NNNMPJKNIRMWFR-UHFFFAOYSA-N
• XLogP: 45.15
• TPSA: 364.38 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2824.19
LogP ≤ 5	45.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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 But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene)?

The IUPAC name of But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene) (CID 159831630) is but-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene).

What is the SMILES notation for But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene)?

The canonical SMILES for But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene) is CC#CC(C)(C)O.CC#CCO.CCCCC.Cc1cc(C)cc(Cl)c1.Cc1cc(C)cc(F)c1.Cc1cc(C)cc(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(F)c(O)c1.Cc1ccc(F)cc1O.Cc1ccc(O)c(F)c1.Cc1ccc(O)cc1.Cc1ccc2c(C)[nH]nc2c1.Cc1ccc2cn[nH]c2c1.Cc1cccc(C)c1.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.Cc1n[nH]c(C)c1C.

What is the InChIKey of But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene)?

The InChIKey is NNNMPJKNIRMWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C8H9Cl.3C8H9F.2C8H8N2.2C8H10O.3C8H10.3C7H7FO.C7H7F.C7H9N.2C7H8O.C6H10N2.C6H7N.C6H10O.C5H12.C4H6N2.C4H6O/c1-6-3-4-8-7(2)10-11-9(8)5-6;3*1-6-3-7(2)5-8(9)4-6;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;1-7-3-2-4-8(5-7)6-9;1-7-4-2-3-5-8(7)6-9;3*1-7-4-3-5-8(2)6-7;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;1-4-5(2)7-8-6(4)3;1-6-3-2-4-7-5-6;1-4-5-6(2,3)7;1-3-5-4-2;1-4-2-5-6-3-4;1-2-3-4-5/h3-5H,1-2H3,(H,10,11);4*3-5H,1-2H3;2*2-5H,1H3,(H,9,10);2*2-5,9H,6H2,1H3;3*3-6H,1-2H3;3*2-4,9H,1H3;2-5H,1H3;2-5H,8H2,1H3;2*2-5,8H,1H3;1-3H3,(H,7,8);2-5H,1H3;7H,1-3H3;3-5H2,1-2H3;2-3H,1H3,(H,5,6);5H,4H2,1H3.

What are the key properties of But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene)?

But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene) has a molecular weight of 2824.19 g/mol, XLogP of 45.15, 4 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for But-2-yn-1-ol;1-chloro-3,5-dimethylbenzene;3,6-dimethyl-2H-indazole;bis(1-fluoro-3,5-dimethylbenzene);2-fluoro-1,4-dimethylbenzene;1-fluoro-3-methylbenzene;2-fluoro-4-methylphenol;2-fluoro-5-methylphenol;5-fluoro-2-methylphenol;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;pentane;3,4,5-trimethyl-1H-pyrazole;tris(1,3-xylene) is sourced from PubChem (CID 159831630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159831630 — identifiers, structure, computed properties (public domain)

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