1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene

C77H82F11N6O2P — CID 158772171

About 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene

1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene (PubChem CID 158772171) has the molecular formula C77H82F11N6O2P and a molecular weight of 1363.49 g/mol. Its IUPAC name is 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene.

Molecular Properties

• Compound Name: 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
• PubChem CID: 158772171
• Molecular Formula: C77H82F11N6O2P
• Molecular Weight: 1363.49 g/mol
• Exact Mass: 1362.61
• IUPAC Name: 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
• SMILES: CN1COc2ccc(P(C)(C)=O)cc2C1.Cc1c(F)cc(F)cc1F.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncccn1
• InChI: InChI=1S/C11H16NO2P.C8H7F3.C7H5F3.2C7H6F2.C7H7F.C7H8.3C6H7N.C5H6N2/c1-12-7-9-6-10(15(2,3)13)4-5-11(9)14-8-12;1-6-3-2-4-7(5-6)8(9,10)11;1-4-6(9)2-5(8)3-7(4)10;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;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;1-5-6-3-2-4-7-5/h4-6H,7-8H2,1-3H3;2-5H,1H3;2-3H,1H3;2*2-4H,1H3;2-5H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
• InChIKey: IPZUZWCEQMFQEY-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 93.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1363.49
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?

The IUPAC name of 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene (CID 158772171) is 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene.

What is the SMILES notation for 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?

The canonical SMILES for 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene is CN1COc2ccc(P(C)(C)=O)cc2C1.Cc1c(F)cc(F)cc1F.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncccn1.

What is the InChIKey of 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?

The InChIKey is IPZUZWCEQMFQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO2P.C8H7F3.C7H5F3.2C7H6F2.C7H7F.C7H8.3C6H7N.C5H6N2/c1-12-7-9-6-10(15(2,3)13)4-5-11(9)14-8-12;1-6-3-2-4-7(5-6)8(9,10)11;1-4-6(9)2-5(8)3-7(4)10;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;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;1-5-6-3-2-4-7-5/h4-6H,7-8H2,1-3H3;2-5H,1H3;2-3H,1H3;2*2-4H,1H3;2-5H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3.

What are the key properties of 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?

1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene has a molecular weight of 1363.49 g/mol, XLogP of 20.77, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-difluoro-4-methylbenzene;2,4-difluoro-1-methylbenzene;6-dimethylphosphoryl-3-methyl-2,4-dihydro-1,3-benzoxazine;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene is sourced from PubChem (CID 158772171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).