1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene

C162H134F2N8 — CID 159909029

IUPAC1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene
SMILESCc1cc(C#N)cc(C#N)c1.Cc1cc2ccccc2c2ccccc12.Cc1ccc(-c2cc(C#N)cc(C#N)c2)cc1.Cc1ccc(-c2ccc(C#N)cc2)cc1.Cc1ccc(-c2ccc(F)cc2)cc1.Cc1ccc(-c2cccc(C#N)c2)cc1.Cc1ccc(C#N)cc1.Cc1ccc(F)cc1.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1.Cc1ccc2ccccc2c1.Cc1cccc(C#N)c1.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/C15H10N2.3C15H12.2C14H11N.C13H11F.2C11H10.C9H6N2.2C8H7N.C7H7F.C7H8/c1-11-2-4-14(5-3-11)15-7-12(9-16)6-13(8-15)10-17;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14;1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15;1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-2-8(5-10)4-9(3-7)6-11;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7/h2-8H,1H3;3*2-10H,1H3;2*2-9H,1H3;2-9H,1H3;2*2-8H,1H3;2-4H,1H3;2*2-5H,1H3;2-5H,1H3;2-6H,1H3
InChIKeyNWYCNUXVNGFFMX-UHFFFAOYSA-N
MW2230.91 g/mol
LogP43.08
Rot. Bonds4

About 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene

1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene (PubChem CID 159909029) has the molecular formula C162H134F2N8 and a molecular weight of 2230.91 g/mol. Its IUPAC name is 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene.

Molecular Properties

Compound Name1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene
PubChem CID159909029
Molecular FormulaC162H134F2N8
Molecular Weight2230.91 g/mol
Exact Mass2229.07
IUPAC Name1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene
SMILESCc1cc(C#N)cc(C#N)c1.Cc1cc2ccccc2c2ccccc12.Cc1ccc(-c2cc(C#N)cc(C#N)c2)cc1.Cc1ccc(-c2ccc(C#N)cc2)cc1.Cc1ccc(-c2ccc(F)cc2)cc1.Cc1ccc(-c2cccc(C#N)c2)cc1.Cc1ccc(C#N)cc1.Cc1ccc(F)cc1.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1.Cc1ccc2ccccc2c1.Cc1cccc(C#N)c1.Cc1cccc2ccccc12.Cc1ccccc1
InChIInChI=1S/C15H10N2.3C15H12.2C14H11N.C13H11F.2C11H10.C9H6N2.2C8H7N.C7H7F.C7H8/c1-11-2-4-14(5-3-11)15-7-12(9-16)6-13(8-15)10-17;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14;1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15;1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-2-8(5-10)4-9(3-7)6-11;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7/h2-8H,1H3;3*2-10H,1H3;2*2-9H,1H3;2-9H,1H3;2*2-8H,1H3;2-4H,1H3;2*2-5H,1H3;2-5H,1H3;2-6H,1H3
InChIKeyNWYCNUXVNGFFMX-UHFFFAOYSA-N
XLogP43.08
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002230.91
LogP ≤ 543.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene with MolForge

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Related Compounds

1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;1-(4-methylphenyl)naphthalene;2-(4-methylphenyl)naphthalene;1-methyl-4-(3-phenylphenyl)benzene;toluene;9-(7,9,9-trimethylfluoren-2-yl)carbazole
CID 160959441
1-fluoro-3,5-dimethylbenzene;1-methyl-2,4-diphenylbenzene;1-methyl-3,5-diphenylbenzene;2-methyl-1,3-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;9-methylphenanthrene;2-methyl-1,3,5-triphenylbenzene
CID 160790755
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
9-methylphenanthrene;1-methyl-4-phenylnaphthalene;1-methyl-5-phenylnaphthalene;2-(4-methylphenyl)naphthalene;2-methyl-6-phenylnaphthalene
CID 157493896
ethane;1-methyl-3,5-diphenylbenzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;1-(3-methylphenyl)-3,5-diphenylbenzene;1-methyl-3-(3-phenylphenyl)benzene;toluene
CID 162048373
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;1,6-dimethylnaphthalene;1,7-dimethylnaphthalene;1,3-xylene;1,4-xylene
CID 162002559
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
7-[2-[3-(4-fluorophenyl)phenyl]ethynyl]-1-methylnaphthalene
CID 57075379
1-methylnaphthalene;2-methylnaphthalene;2-methyl-6-phenylnaphthalene;3-methyl-1-phenylnaphthalene;6-methyl-1-phenylnaphthalene;1-(3-methyl-5-phenylphenyl)naphthalene;2-(3-methyl-5-phenylphenyl)naphthalene
CID 162049934
ethane;3-methylnaphthalene-1-carbonitrile;4-methylnaphthalene-1-carbonitrile;5-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-1-carbonitrile;6-methylnaphthalene-2-carbonitrile;7-methylnaphthalene-1-carbonitrile
CID 162034918
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;bis(1-methylnaphthalene);bis(2-methylnaphthalene)
CID 159884884

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene?
The IUPAC name of 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene (CID 159909029) is 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene.
What is the SMILES notation for 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene?
The canonical SMILES for 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene is Cc1cc(C#N)cc(C#N)c1.Cc1cc2ccccc2c2ccccc12.Cc1ccc(-c2cc(C#N)cc(C#N)c2)cc1.Cc1ccc(-c2ccc(C#N)cc2)cc1.Cc1ccc(-c2ccc(F)cc2)cc1.Cc1ccc(-c2cccc(C#N)c2)cc1.Cc1ccc(C#N)cc1.Cc1ccc(F)cc1.Cc1ccc2c(ccc3ccccc32)c1.Cc1ccc2ccc3ccccc3c2c1.Cc1ccc2ccccc2c1.Cc1cccc(C#N)c1.Cc1cccc2ccccc12.Cc1ccccc1.
What is the InChIKey of 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene?
The InChIKey is NWYCNUXVNGFFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2.3C15H12.2C14H11N.C13H11F.2C11H10.C9H6N2.2C8H7N.C7H7F.C7H8/c1-11-2-4-14(5-3-11)15-7-12(9-16)6-13(8-15)10-17;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-11-6-9-15-13(10-11)8-7-12-4-2-3-5-14(12)15;1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11;1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14;1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15;1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-2-8(5-10)4-9(3-7)6-11;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7/h2-8H,1H3;3*2-10H,1H3;2*2-9H,1H3;2-9H,1H3;2*2-8H,1H3;2-4H,1H3;2*2-5H,1H3;2-5H,1H3;2-6H,1H3.
What are the key properties of 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene?
1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene has a molecular weight of 2230.91 g/mol, XLogP of 43.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methylbenzene;1-fluoro-4-(4-methylphenyl)benzene;5-methylbenzene-1,3-dicarbonitrile;3-methylbenzonitrile;4-methylbenzonitrile;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;3-methylphenanthrene;9-methylphenanthrene;5-(4-methylphenyl)benzene-1,3-dicarbonitrile;3-(4-methylphenyl)benzonitrile;4-(4-methylphenyl)benzonitrile;toluene is sourced from PubChem (CID 159909029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).