2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene

C24H24ClF3O2 — CID 158133029

IUPAC2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene
SMILESCc1cccc(C)c1Cl.Cc1cccc(C)c1F.Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C8H9Cl.C8H6F2O2.C8H9F/c1-6-4-3-5-7(2)8(6)9;1-5-3-2-4-6-7(5)12-8(9,10)11-6;1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3;2-4H,1H3;3-5H,1-2H3
InChIKeyFSZYDWKWDLGWCA-UHFFFAOYSA-N
MW436.90 g/mol
LogP7.72
Rot. Bonds

About 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene

2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene (PubChem CID 158133029) has the molecular formula C24H24ClF3O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene
PubChem CID158133029
Molecular FormulaC24H24ClF3O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene
SMILESCc1cccc(C)c1Cl.Cc1cccc(C)c1F.Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C8H9Cl.C8H6F2O2.C8H9F/c1-6-4-3-5-7(2)8(6)9;1-5-3-2-4-6-7(5)12-8(9,10)11-6;1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3;2-4H,1H3;3-5H,1-2H3
InChIKeyFSZYDWKWDLGWCA-UHFFFAOYSA-N
XLogP7.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-2,3,3-trifluoro-5-methyl-1,4-benzodioxine
CID 142113644
chloromethane;2-fluoro-1,3-dimethylbenzene
CID 144572529
(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-N-methylethanamine
CID 91980144
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methyl-1H-pyrrole;molecular hydrogen
CID 144607700
(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155
2-chloro-3-[[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]methyl]phenol
CID 167991337
(1R,2S)-2-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 96804211
(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-1-amine
CID 171207850
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanethioamide
CID 147511948
2-chloro-3-methylphenol;ethane
CID 171645221
2-chloro-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanenitrile
CID 15712919

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene (CID 158133029) is 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene is Cc1cccc(C)c1Cl.Cc1cccc(C)c1F.Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene?
The InChIKey is FSZYDWKWDLGWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl.C8H6F2O2.C8H9F/c1-6-4-3-5-7(2)8(6)9;1-5-3-2-4-6-7(5)12-8(9,10)11-6;1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3;2-4H,1H3;3-5H,1-2H3.
What are the key properties of 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene?
2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene has a molecular weight of 436.90 g/mol, XLogP of 7.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dimethylbenzene;2,2-difluoro-4-methyl-1,3-benzodioxole;2-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 158133029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).