1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane

C52H51Cl7F7NO — CID 159352074

IUPAC1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1Cl.Cc1cccc(Cl)c1C.Cc1ccccc1.Cc1ccccc1Cl.Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C8H9Cl.C8H7F3O.C7H6Cl2.C7H6ClF.C7H7Cl.C7H8.C6H5Cl2N.C2H3F3/c1-6-4-3-5-8(9)7(6)2;1-6-4-2-3-5-7(6)12-8(9,10)11;2*1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;1-4-5(7)2-9-3-6(4)8;1-2(3,4)5/h3-5H,1-2H3;2-5H,1H3;2*2-4H,1H3;2-5H,1H3;2-6H,1H3;2-3H,1H3;1H3
InChIKeyLHLJEFSAGILZFX-UHFFFAOYSA-N
MW1087.14 g/mol
LogP20.85
Rot. Bonds1

About 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane

1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane (PubChem CID 159352074) has the molecular formula C52H51Cl7F7NO and a molecular weight of 1087.14 g/mol. Its IUPAC name is 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane.

Molecular Properties

Compound Name1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane
PubChem CID159352074
Molecular FormulaC52H51Cl7F7NO
Molecular Weight1087.14 g/mol
Exact Mass1083.17
IUPAC Name1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1Cl.Cc1cccc(Cl)c1C.Cc1ccccc1.Cc1ccccc1Cl.Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C8H9Cl.C8H7F3O.C7H6Cl2.C7H6ClF.C7H7Cl.C7H8.C6H5Cl2N.C2H3F3/c1-6-4-3-5-8(9)7(6)2;1-6-4-2-3-5-7(6)12-8(9,10)11;2*1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;1-4-5(7)2-9-3-6(4)8;1-2(3,4)5/h3-5H,1-2H3;2-5H,1H3;2*2-4H,1H3;2-5H,1H3;2-6H,1H3;2-3H,1H3;1H3
InChIKeyLHLJEFSAGILZFX-UHFFFAOYSA-N
XLogP20.85
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.14
LogP ≤ 520.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane with MolForge

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Related Compounds

1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
1-chloro-2-methyl-4-[2-(trifluoromethoxy)phenyl]benzene
CID 134627988
1,3-difluoro-2-[2-(trifluoromethoxy)phenyl]benzene
CID 22617307
1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)
CID 161096823
(2-chloro-6-fluorophenyl)-[2-(trifluoromethoxy)phenyl]methanol
CID 63895624
2-(4-methylphenyl)-1,3-bis(trifluoromethoxy)benzene
CID 87191314
1,2-dichloro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 118996198
3-fluoro-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]aniline
CID 63454704
3-chloro-5-[2-(trifluoromethoxy)phenyl]pyridine-4-carbaldehyde
CID 134626254
1,3-dichloro-2-methylbenzene;bis(2,3-dimethylpyridine);1-fluoro-2-methylbenzene
CID 158361621
[2-fluoro-6-[2-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 134631493
2-fluoro-1-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethoxy)benzene
CID 118333609

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane?
The IUPAC name of 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane (CID 159352074) is 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane.
What is the SMILES notation for 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane?
The canonical SMILES for 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane is CC(F)(F)F.Cc1c(Cl)cccc1Cl.Cc1c(Cl)cncc1Cl.Cc1c(F)cccc1Cl.Cc1cccc(Cl)c1C.Cc1ccccc1.Cc1ccccc1Cl.Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane?
The InChIKey is LHLJEFSAGILZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl.C8H7F3O.C7H6Cl2.C7H6ClF.C7H7Cl.C7H8.C6H5Cl2N.C2H3F3/c1-6-4-3-5-8(9)7(6)2;1-6-4-2-3-5-7(6)12-8(9,10)11;2*1-5-6(8)3-2-4-7(5)9;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;1-4-5(7)2-9-3-6(4)8;1-2(3,4)5/h3-5H,1-2H3;2-5H,1H3;2*2-4H,1H3;2-5H,1H3;2-6H,1H3;2-3H,1H3;1H3.
What are the key properties of 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane?
1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane has a molecular weight of 1087.14 g/mol, XLogP of 20.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-dimethylbenzene;1-chloro-3-fluoro-2-methylbenzene;1-chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;toluene;1,1,1-trifluoroethane is sourced from PubChem (CID 159352074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).