1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene

C67H66ClF6N7 — CID 158496401

IUPAC1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene
SMILESCc1cc(Cl)c(C)cc1F.Cc1cc(F)c(C)c(C#N)c1.Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(F)n1.Cc1cnc(C)c(F)c1.[C-]#[N+]c1c(C)ccc(C)c1F.[C-]#[N+]c1cc(C)c(F)cc1C.[C-]#[N+]c1cc(C)ccc1C
InChIInChI=1S/3C9H8FN.2C9H9N.C8H8ClF.2C7H8FN/c1-6-5-9(11-3)7(2)4-8(6)10;1-6-3-8(5-11)7(2)9(10)4-6;1-6-4-5-7(2)9(11-3)8(6)10;1-7-4-5-8(2)9(6-7)10-3;1-7-3-4-8(2)9(5-7)6-10;1-5-4-8(10)6(2)3-7(5)9;1-5-3-7(8)6(2)9-4-5;1-5-3-4-6(2)9-7(5)8/h4-5H,1-2H3;3-4H,1-2H3;4-5H,1-2H3;4-6H,1-2H3;3-5H,1-2H3;3-4H,1-2H3;2*3-4H,1-2H3
InChIKeyHJIQJXBDWJVUJX-UHFFFAOYSA-N
MW1118.75 g/mol
LogP20.10
Rot. Bonds

About 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene

1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene (PubChem CID 158496401) has the molecular formula C67H66ClF6N7 and a molecular weight of 1118.75 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene.

Molecular Properties

Compound Name1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene
PubChem CID158496401
Molecular FormulaC67H66ClF6N7
Molecular Weight1118.75 g/mol
Exact Mass1117.50
IUPAC Name1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene
SMILESCc1cc(Cl)c(C)cc1F.Cc1cc(F)c(C)c(C#N)c1.Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(F)n1.Cc1cnc(C)c(F)c1.[C-]#[N+]c1c(C)ccc(C)c1F.[C-]#[N+]c1cc(C)c(F)cc1C.[C-]#[N+]c1cc(C)ccc1C
InChIInChI=1S/3C9H8FN.2C9H9N.C8H8ClF.2C7H8FN/c1-6-5-9(11-3)7(2)4-8(6)10;1-6-3-8(5-11)7(2)9(10)4-6;1-6-4-5-7(2)9(11-3)8(6)10;1-7-4-5-8(2)9(6-7)10-3;1-7-3-4-8(2)9(5-7)6-10;1-5-4-8(10)6(2)3-7(5)9;1-5-3-7(8)6(2)9-4-5;1-5-3-4-6(2)9-7(5)8/h4-5H,1-2H3;3-4H,1-2H3;4-5H,1-2H3;4-6H,1-2H3;3-5H,1-2H3;3-4H,1-2H3;2*3-4H,1-2H3
InChIKeyHJIQJXBDWJVUJX-UHFFFAOYSA-N
XLogP20.10
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.75
LogP ≤ 520.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene with MolForge

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Related Compounds

3-[3-Chloro-2-(2,2-dipyridin-3-ylethyl)phenyl]benzonitrile
CID 66829716
2-(4,4'-Di-tert-butyl-2'-(5-chloro-3-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908890
2-(4'-(Tert-butyl)-4-chloro-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908905
2-[2-Chloro-3-(1-fluoropropyl)-5-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]phenyl]benzonitrile
CID 21708145
2-[3-[2,5-Bis(2-methylphenyl)-4-(2,3,4,6-tetrafluoro-5-pyridin-2-ylphenyl)phenyl]-2,4,5,6-tetrafluorophenyl]pyridine
CID 59609432
4-[2-(3-Chloro-4-ethenylphenyl)-3-pyridinyl]-2-fluorobenzonitrile
CID 123956832
2-[4-[5-Tert-butyl-2-[3-(5-tert-butyl-2-chlorophenyl)-5-[4-tert-butyl-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]cyclohexyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134179081
2-[4-[2-[3-Chloro-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134225954
3-[[2-Chloro-4-(4-chloro-2-fluorophenyl)-6-methylphenyl]methyl]quinoline
CID 134360633
1-(4-Chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile
CID 139329703
1-(4-Chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile
CID 139331711
5-[2-[3-Chloro-5-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]ethyl]-2-(4-fluorophenyl)pyridine
CID 139429459

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene?
The IUPAC name of 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene (CID 158496401) is 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene.
What is the SMILES notation for 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene?
The canonical SMILES for 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene is Cc1cc(Cl)c(C)cc1F.Cc1cc(F)c(C)c(C#N)c1.Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(F)n1.Cc1cnc(C)c(F)c1.[C-]#[N+]c1c(C)ccc(C)c1F.[C-]#[N+]c1cc(C)c(F)cc1C.[C-]#[N+]c1cc(C)ccc1C.
What is the InChIKey of 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene?
The InChIKey is HJIQJXBDWJVUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H8FN.2C9H9N.C8H8ClF.2C7H8FN/c1-6-5-9(11-3)7(2)4-8(6)10;1-6-3-8(5-11)7(2)9(10)4-6;1-6-4-5-7(2)9(11-3)8(6)10;1-7-4-5-8(2)9(6-7)10-3;1-7-3-4-8(2)9(5-7)6-10;1-5-4-8(10)6(2)3-7(5)9;1-5-3-7(8)6(2)9-4-5;1-5-3-4-6(2)9-7(5)8/h4-5H,1-2H3;3-4H,1-2H3;4-5H,1-2H3;4-6H,1-2H3;3-5H,1-2H3;3-4H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene?
1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene has a molecular weight of 1118.75 g/mol, XLogP of 20.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2,5-dimethylbenzene;2,5-dimethylbenzonitrile;3-fluoro-2,5-dimethylbenzonitrile;2-fluoro-3,6-dimethylpyridine;3-fluoro-2,5-dimethylpyridine;1-fluoro-4-isocyano-2,5-dimethylbenzene;2-fluoro-3-isocyano-1,4-dimethylbenzene;2-isocyano-1,4-dimethylbenzene is sourced from PubChem (CID 158496401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).