1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene

C58H51F17 — CID 158653499

About 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene

1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene (PubChem CID 158653499) has the molecular formula C58H51F17 and a molecular weight of 1071.01 g/mol. Its IUPAC name is 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene.

Molecular Properties

• Compound Name: 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene
• PubChem CID: 158653499
• Molecular Formula: C58H51F17
• Molecular Weight: 1071.01 g/mol
• Exact Mass: 1070.37
• IUPAC Name: 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene
• SMILES: Cc1c(F)cc(F)cc1F.Cc1c(F)cccc1F.Cc1cc(F)cc(F)c1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)F)c1
• InChI: InChI=1S/C8H7F3.C8H8F2.C7H5F3.4C7H6F2.C7H7F/c1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9)10;1-4-6(9)2-5(8)3-7(4)10;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6/h2-5H,1H3;2-5,8H,1H3;2-3H,1H3;4*2-4H,1H3;2-5H,1H3
• InChIKey: IBVLYIXYXIJCEA-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.01
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene?

The IUPAC name of 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene (CID 158653499) is 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene.

What is the SMILES notation for 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene?

The canonical SMILES for 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene is Cc1c(F)cc(F)cc1F.Cc1c(F)cccc1F.Cc1cc(F)cc(F)c1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(F)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)F)c1.

What is the InChIKey of 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene?

The InChIKey is IBVLYIXYXIJCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C8H8F2.C7H5F3.4C7H6F2.C7H7F/c1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9)10;1-4-6(9)2-5(8)3-7(4)10;1-5-2-6(8)4-7(9)3-5;1-5-2-3-6(8)4-7(5)9;1-5-2-3-6(8)7(9)4-5;1-5-6(8)3-2-4-7(5)9;1-6-2-4-7(8)5-3-6/h2-5H,1H3;2-5,8H,1H3;2-3H,1H3;4*2-4H,1H3;2-5H,1H3.

What are the key properties of 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene?

1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene has a molecular weight of 1071.01 g/mol, XLogP of 19.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-difluoro-4-methylbenzene;1,3-difluoro-2-methylbenzene;1,3-difluoro-5-methylbenzene;2,4-difluoro-1-methylbenzene;1-(difluoromethyl)-3-methylbenzene;1-fluoro-4-methylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,5-trifluoro-2-methylbenzene is sourced from PubChem (CID 158653499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).