2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one

C43H53ClF6N6O2 — CID 158815260

IUPAC2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one
SMILESC=C1N(C)C=C(C)C(=O)N1C.Cc1ccc(C)c(C(F)(F)F)c1.Cc1ccc(C)nc1.Cc1cccnc1Cl.Cc1cn(C)nc1C(F)(F)F.Cc1coc(C)c1C
InChIInChI=1S/C9H9F3.C8H12N2O.C7H9N.C7H10O.C6H6ClN.C6H7F3N2/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-6-5-9(3)7(2)10(4)8(6)11;1-6-3-4-7(2)8-5-6;1-5-4-8-7(3)6(5)2;1-5-3-2-4-8-6(5)7;1-4-3-11(2)10-5(4)6(7,8)9/h3-5H,1-2H3;5H,2H2,1,3-4H3;3-5H,1-2H3;4H,1-3H3;2-4H,1H3;3H,1-2H3
InChIKeyIVENCMWQKIOPGX-UHFFFAOYSA-N
MW835.38 g/mol
LogP11.78
Rot. Bonds

About 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one

2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one (PubChem CID 158815260) has the molecular formula C43H53ClF6N6O2 and a molecular weight of 835.38 g/mol. Its IUPAC name is 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one
PubChem CID158815260
Molecular FormulaC43H53ClF6N6O2
Molecular Weight835.38 g/mol
Exact Mass834.38
IUPAC Name2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one
SMILESC=C1N(C)C=C(C)C(=O)N1C.Cc1ccc(C)c(C(F)(F)F)c1.Cc1ccc(C)nc1.Cc1cccnc1Cl.Cc1cn(C)nc1C(F)(F)F.Cc1coc(C)c1C
InChIInChI=1S/C9H9F3.C8H12N2O.C7H9N.C7H10O.C6H6ClN.C6H7F3N2/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-6-5-9(3)7(2)10(4)8(6)11;1-6-3-4-7(2)8-5-6;1-5-4-8-7(3)6(5)2;1-5-3-2-4-8-6(5)7;1-4-3-11(2)10-5(4)6(7,8)9/h3-5H,1-2H3;5H,2H2,1,3-4H3;3-5H,1-2H3;4H,1-3H3;2-4H,1H3;3H,1-2H3
InChIKeyIVENCMWQKIOPGX-UHFFFAOYSA-N
XLogP11.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.38
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one?
The IUPAC name of 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one (CID 158815260) is 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one?
The canonical SMILES for 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one is C=C1N(C)C=C(C)C(=O)N1C.Cc1ccc(C)c(C(F)(F)F)c1.Cc1ccc(C)nc1.Cc1cccnc1Cl.Cc1cn(C)nc1C(F)(F)F.Cc1coc(C)c1C.
What is the InChIKey of 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one?
The InChIKey is IVENCMWQKIOPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3.C8H12N2O.C7H9N.C7H10O.C6H6ClN.C6H7F3N2/c1-6-3-4-7(2)8(5-6)9(10,11)12;1-6-5-9(3)7(2)10(4)8(6)11;1-6-3-4-7(2)8-5-6;1-5-4-8-7(3)6(5)2;1-5-3-2-4-8-6(5)7;1-4-3-11(2)10-5(4)6(7,8)9/h3-5H,1-2H3;5H,2H2,1,3-4H3;3-5H,1-2H3;4H,1-3H3;2-4H,1H3;3H,1-2H3.
What are the key properties of 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one?
2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one has a molecular weight of 835.38 g/mol, XLogP of 11.78, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylpyridine;2,5-dimethylpyridine;1,4-dimethyl-2-(trifluoromethyl)benzene;1,4-dimethyl-3-(trifluoromethyl)pyrazole;2,3,4-trimethylfuran;1,3,5-trimethyl-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 158815260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).