1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene

C57H63ClF3NO3S2 — CID 157052230

IUPAC1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene
SMILESCC1=C(C)c2ccccc2C1.CCOc1cc(C)ccc1O.Cc1ccc(F)cc1F.Cc1cccc(Cl)c1F.Cc1cccc(O)c1.Cc1cccnc1.Cc1cccs1.Cc1ccsc1
InChIInChI=1S/C11H12.C9H12O2.C7H6ClF.C7H6F2.C7H8O.C6H7N.2C5H6S/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-11-9-6-7(2)4-5-8(9)10;1-5-3-2-4-6(8)7(5)9;1-5-2-3-6(8)4-7(5)9;1-6-3-2-4-7(8)5-6;1-6-3-2-4-7-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h3-6H,7H2,1-2H3;4-6,10H,3H2,1-2H3;2*2-4H,1H3;2-5,8H,1H3;2-5H,1H3;2*2-4H,1H3
InChIKeyAAIOVKBCBOAGKL-UHFFFAOYSA-N
MW966.72 g/mol
LogP17.40
Rot. Bonds2

About 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene

1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene (PubChem CID 157052230) has the molecular formula C57H63ClF3NO3S2 and a molecular weight of 966.72 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene
PubChem CID157052230
Molecular FormulaC57H63ClF3NO3S2
Molecular Weight966.72 g/mol
Exact Mass965.39
IUPAC Name1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene
SMILESCC1=C(C)c2ccccc2C1.CCOc1cc(C)ccc1O.Cc1ccc(F)cc1F.Cc1cccc(Cl)c1F.Cc1cccc(O)c1.Cc1cccnc1.Cc1cccs1.Cc1ccsc1
InChIInChI=1S/C11H12.C9H12O2.C7H6ClF.C7H6F2.C7H8O.C6H7N.2C5H6S/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-11-9-6-7(2)4-5-8(9)10;1-5-3-2-4-6(8)7(5)9;1-5-2-3-6(8)4-7(5)9;1-6-3-2-4-7(8)5-6;1-6-3-2-4-7-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h3-6H,7H2,1-2H3;4-6,10H,3H2,1-2H3;2*2-4H,1H3;2-5,8H,1H3;2-5H,1H3;2*2-4H,1H3
InChIKeyAAIOVKBCBOAGKL-UHFFFAOYSA-N
XLogP17.40
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.72
LogP ≤ 517.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene with MolForge

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Related Compounds

4-[(2-chloro-6-methylanilino)methyl]-2-ethoxyphenol
CID 66252251
3-[(3-ethoxy-2-pyridinyl)oxy]phenol
CID 113371152
1-ethoxy-4-methylbenzene;2-methylthiophene
CID 165083853
1-bromo-4-methylbenzene;N-butyl-N-methylbutan-1-amine;1-chloro-4-methylbenzene;1-fluoro-4-methylbenzene;2-[2-hydroxyethyl(methyl)amino]ethanol;2-methylpyridine;3-methylpyridine;4-methylpyridine;toluene;1,2,3-trimethoxy-5-methylbenzene
CID 158127026
(3-chloro-2-fluorophenyl)-(2-ethoxy-5-methylphenyl)methanol
CID 81266896
2-ethoxy-4-[[(5-fluoro-4-thiophen-3-ylpyrimidin-2-yl)amino]methyl]phenol
CID 166349144
2,4-difluoro-1-methylbenzene;2-fluoro-1,4-dimethylbenzene;1-fluoro-4-methylbenzene;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;toluene;1,3,5-trifluoro-2-methylbenzene
CID 161267904
1,2-difluoro-3-methylbenzene;1,3-difluoro-5-methylbenzene;1,3-dimethylpyrazole;2-fluoro-1,4-dimethylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;2-methoxy-1,4-dimethylbenzene;1-methoxy-2-methylbenzene;1-methoxy-4-methylbenzene;2-methylfuran;2-methylpyridine;3-methylpyridine;2-methyl-1,3-thiazole;toluene;tetrakis(1,4-xylene)
CID 158789426
3-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 121427496
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
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
4-chloro-2-(2-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 172570987

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene?
The IUPAC name of 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene (CID 157052230) is 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene.
What is the SMILES notation for 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene?
The canonical SMILES for 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene is CC1=C(C)c2ccccc2C1.CCOc1cc(C)ccc1O.Cc1ccc(F)cc1F.Cc1cccc(Cl)c1F.Cc1cccc(O)c1.Cc1cccnc1.Cc1cccs1.Cc1ccsc1.
What is the InChIKey of 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene?
The InChIKey is AAIOVKBCBOAGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12.C9H12O2.C7H6ClF.C7H6F2.C7H8O.C6H7N.2C5H6S/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-11-9-6-7(2)4-5-8(9)10;1-5-3-2-4-6(8)7(5)9;1-5-2-3-6(8)4-7(5)9;1-6-3-2-4-7(8)5-6;1-6-3-2-4-7-5-6;1-5-2-3-6-4-5;1-5-3-2-4-6-5/h3-6H,7H2,1-2H3;4-6,10H,3H2,1-2H3;2*2-4H,1H3;2-5,8H,1H3;2-5H,1H3;2*2-4H,1H3.
What are the key properties of 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene?
1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene has a molecular weight of 966.72 g/mol, XLogP of 17.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-methylbenzene;2,4-difluoro-1-methylbenzene;2,3-dimethyl-1H-indene;2-ethoxy-4-methylphenol;3-methylphenol;3-methylpyridine;2-methylthiophene;3-methylthiophene is sourced from PubChem (CID 157052230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).