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

C69H75F8N5 — CID 159385153

IUPAC1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene
SMILESCc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(F)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C8H8F2.2C8H9F.C7H7F.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-5-3-7(9)6(2)8(10)4-5;2*1-6-3-4-7(2)8(9)5-6;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/h2-5H,1H3;3-4H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
InChIKeyLLJZVEIXWUGCSA-UHFFFAOYSA-N
MW1126.38 g/mol
LogP19.56
Rot. Bonds

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

1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene (PubChem CID 159385153) has the molecular formula C69H75F8N5 and a molecular weight of 1126.38 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene.

Molecular Properties

Compound Name1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene
PubChem CID159385153
Molecular FormulaC69H75F8N5
Molecular Weight1126.38 g/mol
Exact Mass1125.59
IUPAC Name1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene
SMILESCc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(F)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C8H8F2.2C8H9F.C7H7F.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-5-3-7(9)6(2)8(10)4-5;2*1-6-3-4-7(2)8(9)5-6;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/h2-5H,1H3;3-4H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3
InChIKeyLLJZVEIXWUGCSA-UHFFFAOYSA-N
XLogP19.56
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.38
LogP ≤ 519.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

Azd-3839
CID 46202416
(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
CID 46206292
6-(4-methylphenyl)-7-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 10273318
1-(2-(Difluoromethyl)pyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46202415
4-Fluoro-1-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-1-(2-(trifluoromethyl)pyridin-4-yl)-1H-isoindol-3-amine
CID 46206291
4-Fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1-(2-(trifluoromethyl)pyridin-4-yl)-1H-isoindol-3-amine
CID 46206642
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]pyrimidin-4-amine
CID 60167911
4-Pyridin-3-yl-2-pyridin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 3431450
4-Piperidin-1-yl-6-pyridin-3-yl-2-pyridin-4-ylpyrimidine
CID 4187625
4-(4-Methylpiperazin-1-yl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidine
CID 4348221
4-(4-Methylpiperazin-1-yl)-2-pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 4388740
6-[(3-methylphenyl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 16028244

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene?
The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene (CID 159385153) is 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene.
What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene?
The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene is Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(F)cc1.Cc1cccc(C(F)(F)F)c1.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncccn1.
What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene?
The InChIKey is LLJZVEIXWUGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C8H8F2.2C8H9F.C7H7F.C7H8.3C6H7N.C5H6N2/c1-6-3-2-4-7(5-6)8(9,10)11;1-5-3-7(9)6(2)8(10)4-5;2*1-6-3-4-7(2)8(9)5-6;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/h2-5H,1H3;3-4H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2-6H,1H3;3*2-5H,1H3;2-4H,1H3.
What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene?
1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene has a molecular weight of 1126.38 g/mol, XLogP of 19.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene is sourced from PubChem (CID 159385153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).