1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene

C28H31Cl2FN2 — CID 158361621

IUPAC1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene
SMILESCc1c(Cl)cccc1Cl.Cc1ccccc1F.Cc1cccnc1C.Cc1cccnc1C
InChIInChI=1S/C7H6Cl2.C7H7F.2C7H9N/c1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;2*1-6-4-3-5-8-7(6)2/h2-4H,1H3;2-5H,1H3;2*3-5H,1-2H3
InChIKeyGTNOEPURYJESHK-UHFFFAOYSA-N
MW485.47 g/mol
LogP8.83
Rot. Bonds

About 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene

1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene (PubChem CID 158361621) has the molecular formula C28H31Cl2FN2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene
PubChem CID158361621
Molecular FormulaC28H31Cl2FN2
Molecular Weight485.47 g/mol
Exact Mass484.18
IUPAC Name1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene
SMILESCc1c(Cl)cccc1Cl.Cc1ccccc1F.Cc1cccnc1C.Cc1cccnc1C
InChIInChI=1S/C7H6Cl2.C7H7F.2C7H9N/c1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;2*1-6-4-3-5-8-7(6)2/h2-4H,1H3;2-5H,1H3;2*3-5H,1-2H3
InChIKeyGTNOEPURYJESHK-UHFFFAOYSA-N
XLogP8.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2,3-dimethylpyridine);ethane
CID 159594018
1-chloro-3-fluoro-2-methylbenzene;2,4-dichloro-3-methylpyridine
CID 160532527
2,3-dimethylpyridine;1,4-xylene
CID 174745079
3-chloro-2-methylpyridine;dichloromethane
CID 174920232
3-chloro-2-methylpyridine;formaldehyde
CID 175449044
acetylene;1-fluoro-2-methylbenzene
CID 175248306
ethane;1-fluoro-2-methylbenzene;methane
CID 143320188
3-fluoro-2-methylpyridine;propane
CID 171848252
CID 88656864
CID 88656864
2-(2,6-dichlorophenyl)-3-methylpyridine
CID 118841939
2-ethylpyridine;1-fluoro-2-methylbenzene
CID 142160976
bis(4-tert-butyl-1,2-dimethylbenzene);1,2-dichloro-4,5-dimethylbenzene;2,3-dimethylpyridine;3,4-dimethylpyridine;1-fluoro-2,3-dimethylbenzene;4-fluoro-1,2-dimethylbenzene;bis(1,2,4-trimethylbenzene);1,2-xylene
CID 162195112

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene?
The IUPAC name of 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene (CID 158361621) is 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene.
What is the SMILES notation for 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene?
The canonical SMILES for 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene is Cc1c(Cl)cccc1Cl.Cc1ccccc1F.Cc1cccnc1C.Cc1cccnc1C.
What is the InChIKey of 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene?
The InChIKey is GTNOEPURYJESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2.C7H7F.2C7H9N/c1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;2*1-6-4-3-5-8-7(6)2/h2-4H,1H3;2-5H,1H3;2*3-5H,1-2H3.
What are the key properties of 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene?
1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene has a molecular weight of 485.47 g/mol, XLogP of 8.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene is sourced from PubChem (CID 158361621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).