2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride

C72H59Cl10F6N7O4-6 — CID 158136981

IUPAC2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride
SMILESC.COC(=O)c1cc(-c2ccc(F)cc2)ccn1.Cl.Cl.Cl.Fc1ccc(-c2ccnc(CCl)c2)cc1.Fc1ccc(-c2ccncc2)cc1.OCc1cc(-c2ccc(F)cc2)ccn1.[C-]#[N+]c1cc(-c2ccc(F)cc2)ccn1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[O-][n+]1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C13H10FNO2.C12H9ClFN.C12H7FN2.C12H10FNO.C11H8FNO.C11H8FN.CH4.9ClH/c1-17-13(16)12-8-10(6-7-15-12)9-2-4-11(14)5-3-9;13-8-12-7-10(5-6-15-12)9-1-3-11(14)4-2-9;1-14-12-8-10(6-7-15-12)9-2-4-11(13)5-3-9;13-11-3-1-9(2-4-11)10-5-6-14-12(7-10)8-15;12-11-3-1-9(2-4-11)10-5-7-13(14)8-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;;;;;;;;;;/h2-8H,1H3;1-7H,8H2;2-8H;1-7,15H,8H2;1-8H;1-8H;1H4;9*1H/p-6
InChIKeyAVLXQTXJZJWIJW-UHFFFAOYSA-H
MW1554.83 g/mol
LogP1.06
Rot. Bonds9

About 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride

2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride (PubChem CID 158136981) has the molecular formula C72H59Cl10F6N7O4-6 and a molecular weight of 1554.83 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride
PubChem CID158136981
Molecular FormulaC72H59Cl10F6N7O4-6
Molecular Weight1554.83 g/mol
Exact Mass1549.15
IUPAC Name2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride
SMILESC.COC(=O)c1cc(-c2ccc(F)cc2)ccn1.Cl.Cl.Cl.Fc1ccc(-c2ccnc(CCl)c2)cc1.Fc1ccc(-c2ccncc2)cc1.OCc1cc(-c2ccc(F)cc2)ccn1.[C-]#[N+]c1cc(-c2ccc(F)cc2)ccn1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[O-][n+]1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C13H10FNO2.C12H9ClFN.C12H7FN2.C12H10FNO.C11H8FNO.C11H8FN.CH4.9ClH/c1-17-13(16)12-8-10(6-7-15-12)9-2-4-11(14)5-3-9;13-8-12-7-10(5-6-15-12)9-1-3-11(14)4-2-9;1-14-12-8-10(6-7-15-12)9-2-4-11(13)5-3-9;13-11-3-1-9(2-4-11)10-5-6-14-12(7-10)8-15;12-11-3-1-9(2-4-11)10-5-7-13(14)8-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;;;;;;;;;;/h2-8H,1H3;1-7H,8H2;2-8H;1-7,15H,8H2;1-8H;1-8H;1H4;9*1H/p-6
InChIKeyAVLXQTXJZJWIJW-UHFFFAOYSA-H
XLogP1.06
TPSA142.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001554.83
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride with MolForge

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Related Compounds

2-Chloro-5-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)-5-fluoropyridine;5-(2,2-dimethylpropyl)pyridin-2-amine;5-(2,2-dimethylpropyl)-2-(trifluoromethyl)pyridine;3-(2,2-dimethylpropyl)-2,4,6-trimethylpyridine;methyl 5-(2,2-dimethylpropyl)pyridine-2-carboxylate
CID 159545834
2,3-Dimethylpyridine;5,6-dimethylpyridine-2-carbonyl chloride;5,6-dimethylpyridine-2-carboxylic acid;1-hydroxy-2,3-dimethylpyridin-1-ium;6-isocyano-2,3-dimethylpyridine;1-methoxy-2,3-dimethylpyridin-1-ium
CID 158659698

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride?
The IUPAC name of 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride (CID 158136981) is 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride.
What is the SMILES notation for 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride?
The canonical SMILES for 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride is C.COC(=O)c1cc(-c2ccc(F)cc2)ccn1.Cl.Cl.Cl.Fc1ccc(-c2ccnc(CCl)c2)cc1.Fc1ccc(-c2ccncc2)cc1.OCc1cc(-c2ccc(F)cc2)ccn1.[C-]#[N+]c1cc(-c2ccc(F)cc2)ccn1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[O-][n+]1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride?
The InChIKey is AVLXQTXJZJWIJW-UHFFFAOYSA-H. The full InChI is InChI=1S/C13H10FNO2.C12H9ClFN.C12H7FN2.C12H10FNO.C11H8FNO.C11H8FN.CH4.9ClH/c1-17-13(16)12-8-10(6-7-15-12)9-2-4-11(14)5-3-9;13-8-12-7-10(5-6-15-12)9-1-3-11(14)4-2-9;1-14-12-8-10(6-7-15-12)9-2-4-11(13)5-3-9;13-11-3-1-9(2-4-11)10-5-6-14-12(7-10)8-15;12-11-3-1-9(2-4-11)10-5-7-13(14)8-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;;;;;;;;;;/h2-8H,1H3;1-7H,8H2;2-8H;1-7,15H,8H2;1-8H;1-8H;1H4;9*1H/p-6.
What are the key properties of 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride?
2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride has a molecular weight of 1554.83 g/mol, XLogP of 1.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-fluorophenyl)pyridine;4-(4-fluorophenyl)-2-isocyanopyridine;4-(4-fluorophenyl)-1-oxidopyridin-1-ium;4-(4-fluorophenyl)pyridine;[4-(4-fluorophenyl)-2-pyridinyl]methanol;methane;methyl 4-(4-fluorophenyl)pyridine-2-carboxylate;hexachloride;trihydrochloride is sourced from PubChem (CID 158136981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).