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

C71H80F8N4 — CID 158435670

IUPAC1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene
SMILESC.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.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C8H8F2.2C8H9F.C7H7F.2C7H8.2C6H7N.C5H6N2.CH4/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;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;3-4H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3;1H4
InChIKeyHCEPOANCUZELEQ-UHFFFAOYSA-N
MW1141.43 g/mol
LogP20.81
Rot. Bonds

About 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;methane;2-methylpyridine;3-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;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene (PubChem CID 158435670) has the molecular formula C71H80F8N4 and a molecular weight of 1141.43 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;methane;2-methylpyridine;3-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;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene
PubChem CID158435670
Molecular FormulaC71H80F8N4
Molecular Weight1141.43 g/mol
Exact Mass1140.63
IUPAC Name1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene
SMILESC.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.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1
InChIInChI=1S/C8H7F3.C8H8F2.2C8H9F.C7H7F.2C7H8.2C6H7N.C5H6N2.CH4/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;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;3-4H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3;1H4
InChIKeyHCEPOANCUZELEQ-UHFFFAOYSA-N
XLogP20.81
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.43
LogP ≤ 520.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Azd-3839
CID 46202416
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
CID 46206292
N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 24821287
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
1-(2,6-Dimethylpyridin-4-yl)-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46206643
5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]methyl]pyrimidin-4-amine
CID 60167911
N-(3,4-difluorophenyl)-6-phenyl-2-pyridin-4-ylpyrimidin-4-amine
CID 70789681
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-pyridin-4-yl-pyrimidin-4-ylamine
CID 89445387

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;methane;2-methylpyridine;3-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;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene (CID 158435670) is 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;methane;2-methylpyridine;3-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;methane;2-methylpyridine;3-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;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene is C.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.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ncccn1.
What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene?
The InChIKey is HCEPOANCUZELEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3.C8H8F2.2C8H9F.C7H7F.2C7H8.2C6H7N.C5H6N2.CH4/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;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;3-4H,1-2H3;2*3-5H,1-2H3;2-5H,1H3;2*2-6H,1H3;2*2-5H,1H3;2-4H,1H3;1H4.
What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);1-fluoro-4-methylbenzene;methane;2-methylpyridine;3-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;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene has a molecular weight of 1141.43 g/mol, XLogP of 20.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 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;methane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene is sourced from PubChem (CID 158435670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).