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

C68H70F10N4 — CID 161267904

IUPAC2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
SMILESCc1c(F)cc(F)cc1F.Cc1ccc(C)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C8H9F.C7H5F3.C7H6F2.C7H7F.2C7H8.2C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-6-3-4-7(2)8(9)5-6;1-4-6(9)2-5(8)3-7(4)10;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;3-5H,1-2H3;2-3H,1H3;2-4H,1H3;2-5H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3
InChIKeyVDKUIWHRKYXEEQ-UHFFFAOYSA-N
MW1133.32 g/mol
LogP19.83
Rot. Bonds

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

2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene (PubChem CID 161267904) has the molecular formula C68H70F10N4 and a molecular weight of 1133.32 g/mol. Its IUPAC name is 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene.

Molecular Properties

Compound Name2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
PubChem CID161267904
Molecular FormulaC68H70F10N4
Molecular Weight1133.32 g/mol
Exact Mass1132.54
IUPAC Name2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
SMILESCc1c(F)cc(F)cc1F.Cc1ccc(C)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C8H9F.C7H5F3.C7H6F2.C7H7F.2C7H8.2C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-6-3-4-7(2)8(9)5-6;1-4-6(9)2-5(8)3-7(4)10;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;3-5H,1-2H3;2-3H,1H3;2-4H,1H3;2-5H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3
InChIKeyVDKUIWHRKYXEEQ-UHFFFAOYSA-N
XLogP19.83
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.32
LogP ≤ 519.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene with MolForge

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Related Compounds

1-butylimidazole;2-methyl-1H-benzimidazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,4-xylene
CID 159653060
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
2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 157092955
ethane;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene
CID 158312228
2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene
CID 159574523
ethane;3-methylpyridazine;2-methylpyridine;3-methylpyridine;toluene
CID 158912509
1,3-difluoro-5-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;1,2,3-trifluoro-5-methylbenzene
CID 157185821
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);5-methylpyrimidine;bis(2-methyl-1,3,5-triazine);toluene
CID 158554373
bis(2-methylpyridine);bis(3-methylpyridine);bis(4-methylpyridine);bis(2-methylpyrimidine);bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 159589616
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;bis(4-methylpyrimidine);bis(5-methylpyrimidine);bis(2-methyl-1,3,5-triazine);toluene
CID 157122549
1-methylnaphthalene;2-methylnaphthalene;2-methylpyridine;3-methylpyridine;4-methylpyridine
CID 161038141
1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,4-xylene
CID 161222024

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?
The IUPAC name of 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene (CID 161267904) is 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene.
What is the SMILES notation for 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?
The canonical SMILES for 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene is Cc1c(F)cc(F)cc1F.Cc1ccc(C)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(F)cc1F.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1.
What is the InChIKey of 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?
The InChIKey is VDKUIWHRKYXEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C8H9F.C7H5F3.C7H6F2.C7H7F.2C7H8.2C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-6-3-4-7(2)8(9)5-6;1-4-6(9)2-5(8)3-7(4)10;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;2*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-6-3-2-4-7-5/h2-5H,1H3;3-5H,1-2H3;2-3H,1H3;2-4H,1H3;2-5H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3.
What are the key properties of 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene?
2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene has a molecular weight of 1133.32 g/mol, XLogP of 19.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene is sourced from PubChem (CID 161267904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).