1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane

C63H71ClF4IN9O3 — CID 158115229

About 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane

1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane (PubChem CID 158115229) has the molecular formula C63H71ClF4IN9O3 and a molecular weight of 1240.67 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane
• PubChem CID: 158115229
• Molecular Formula: C63H71ClF4IN9O3
• Molecular Weight: 1240.67 g/mol
• Exact Mass: 1239.43
• IUPAC Name: 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.Cc1ccc(Cl)c(F)c1.Cc1ccc(O)c(I)c1.Cc1ccc(O)c(O)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1cnccn1.Cc1ncccn1
• InChI: InChI=1S/C7H6ClF.C7H7IO.C7H8O2.C7H8.3C6H7N.3C5H6N2.C2H3F3/c1-5-2-3-6(8)7(9)4-5;1-5-2-3-7(9)6(8)4-5;1-5-2-3-6(8)7(9)4-5;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-2(3,4)5/h2-4H,1H3;2-4,9H,1H3;2-4,8-9H,1H3;2-6H,1H3;3*2-5H,1H3;3*2-4H,1H3;1H3
• InChIKey: FQXNWQKQZNPLQO-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 176.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.67
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane?

The IUPAC name of 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane (CID 158115229) is 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane.

What is the SMILES notation for 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane?

The canonical SMILES for 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane is CC(F)(F)F.Cc1ccc(Cl)c(F)c1.Cc1ccc(O)c(I)c1.Cc1ccc(O)c(O)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1cnccn1.Cc1ncccn1.

What is the InChIKey of 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane?

The InChIKey is FQXNWQKQZNPLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF.C7H7IO.C7H8O2.C7H8.3C6H7N.3C5H6N2.C2H3F3/c1-5-2-3-6(8)7(9)4-5;1-5-2-3-7(9)6(8)4-5;1-5-2-3-6(8)7(9)4-5;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-5-6-3-2-4-7-5;1-5-3-2-4-6-7-5;1-2(3,4)5/h2-4H,1H3;2-4,9H,1H3;2-4,8-9H,1H3;2-6H,1H3;3*2-5H,1H3;3*2-4H,1H3;1H3.

What are the key properties of 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane?

1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane has a molecular weight of 1240.67 g/mol, XLogP of 16.59, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-fluoro-4-methylbenzene;2-iodo-4-methylphenol;4-methylbenzene-1,2-diol;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;toluene;1,1,1-trifluoroethane is sourced from PubChem (CID 158115229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).