1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole

C72H83F8N3O4 — CID 157070040

IUPAC1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
SMILESCOc1cc(C)ccc1C.Cc1cc(C)n(C)c1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(C(F)(F)F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)o1
InChIInChI=1S/C9H9F3.C9H9N.C9H12O.2C8H8F2.C8H9F.C8H9NO2.C7H11N.C6H8O/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-7-3-4-8(2)9(5-7)6-10;1-7-4-5-8(2)9(6-7)10-3;1-5-3-7(9)6(2)8(10)4-5;1-5-3-4-6(2)8(10)7(5)9;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8(5-6)9(10)11;1-6-4-7(2)8(3)5-6;1-5-3-4-6(2)7-5/h3-5H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;2*3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;4-5H,1-3H3;3-4H,1-2H3
InChIKeyACHYUVFTNNCHFJ-UHFFFAOYSA-N
MW1206.46 g/mol
LogP21.17
Rot. Bonds2

About 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole

1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole (PubChem CID 157070040) has the molecular formula C72H83F8N3O4 and a molecular weight of 1206.46 g/mol. Its IUPAC name is 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole.

Molecular Properties

Compound Name1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
PubChem CID157070040
Molecular FormulaC72H83F8N3O4
Molecular Weight1206.46 g/mol
Exact Mass1205.63
IUPAC Name1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
SMILESCOc1cc(C)ccc1C.Cc1cc(C)n(C)c1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(C(F)(F)F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)o1
InChIInChI=1S/C9H9F3.C9H9N.C9H12O.2C8H8F2.C8H9F.C8H9NO2.C7H11N.C6H8O/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-7-3-4-8(2)9(5-7)6-10;1-7-4-5-8(2)9(6-7)10-3;1-5-3-7(9)6(2)8(10)4-5;1-5-3-4-6(2)8(10)7(5)9;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8(5-6)9(10)11;1-6-4-7(2)8(3)5-6;1-5-3-4-6(2)7-5/h3-5H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;2*3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;4-5H,1-3H3;3-4H,1-2H3
InChIKeyACHYUVFTNNCHFJ-UHFFFAOYSA-N
XLogP21.17
TPSA94.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.46
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole with MolForge

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Related Compounds

1,3-Difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,3-dimethylpyrrole;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene
CID 157327579
1,3-Difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole
CID 158066744
1-Fluoro-3-methylbenzene;bis(1-methoxy-2-methylbenzene);bis(1-methoxy-3-methylbenzene);bis(2-methylfuran);2-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-2-(trifluoromethyl)benzene
CID 159232502
butane;N,N-dimethylpropan-1-amine;heptane;hexane;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;2-methylpyridine;3-methylpyridine;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;octane;pentane;propane
CID 161059806
2-Carbazol-9-yl-3-dibenzofuran-2-yl-6-pyridin-3-ylbenzonitrile
CID 126577711
2-Carbazol-9-yl-3-dibenzofuran-2-yl-6-pyridin-4-ylbenzonitrile
CID 126577713
2-Carbazol-9-yl-3-dibenzofuran-2-yl-6-pyridin-2-ylbenzonitrile
CID 126577721
3-dibenzofuran-2-yl-2-[3-methyl-2-[(Z)-prop-1-enyl]indol-1-yl]-6-pyridin-3-ylbenzonitrile
CID 155299740
4-[6-(1,4-Dimethylpyridin-1-ium-2-yl)-3-fluoro-7-methyldibenzofuran-4-yl]benzonitrile;2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 159543107

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole?
The IUPAC name of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole (CID 157070040) is 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole.
What is the SMILES notation for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole?
The canonical SMILES for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole is COc1cc(C)ccc1C.Cc1cc(C)n(C)c1.Cc1cc(F)c(C)c(F)c1.Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(C(F)(F)F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1F.Cc1ccc(C)c([N+](=O)[O-])c1.Cc1ccc(C)o1.
What is the InChIKey of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole?
The InChIKey is ACHYUVFTNNCHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3.C9H9N.C9H12O.2C8H8F2.C8H9F.C8H9NO2.C7H11N.C6H8O/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-7-3-4-8(2)9(5-7)6-10;1-7-4-5-8(2)9(6-7)10-3;1-5-3-7(9)6(2)8(10)4-5;1-5-3-4-6(2)8(10)7(5)9;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8(5-6)9(10)11;1-6-4-7(2)8(3)5-6;1-5-3-4-6(2)7-5/h3-5H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;2*3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;4-5H,1-3H3;3-4H,1-2H3.
What are the key properties of 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole?
1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole has a molecular weight of 1206.46 g/mol, XLogP of 21.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;2,5-dimethylbenzonitrile;2,5-dimethylfuran;1,4-dimethyl-2-nitrobenzene;1,4-dimethyl-2-(trifluoromethyl)benzene;2-fluoro-1,4-dimethylbenzene;2-methoxy-1,4-dimethylbenzene;1,2,4-trimethylpyrrole is sourced from PubChem (CID 157070040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).