3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine

C136H154F4N28O2 — CID 161489932

IUPAC3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine
SMILESC.C.C#Cc1cccnc1.C#Cc1ccncc1.CC(F)(F)c1cccnc1.CC(F)(F)c1ccncc1.CCOc1ccncc1.CCc1ccncn1.CCc1ccnnc1.COc1ccccn1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cncnc1
InChIInChI=1S/2C7H7F2N.C7H9NO.2C7H5N.2C6H8N2.C6H7NO.8C6H7N.C5H6N2.4C5H5N.2C4H4N2.2CH4/c1-7(8,9)6-2-4-10-5-3-6;1-7(8,9)6-3-2-4-10-5-6;1-2-9-7-3-5-8-6-4-7;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-6-3-4-7-5-8-6;1-2-6-3-4-7-8-5-6;1-8-6-4-2-3-5-7-6;4*1-6-2-4-7-5-3-6;3*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;4*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;;/h2*2-5H,1H3;3-6H,2H2,1H3;2*1,3-6H;2*3-5H,2H2,1H3;2-5H,1H3;8*2-5H,1H3;2-4H,1H3;4*1-5H;2*1-4H;2*1H4
InChIKeyWFLWGIJGOLAZKN-UHFFFAOYSA-N
MW2288.91 g/mol
LogP29.62
Rot. Bonds7

About 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine

3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine (PubChem CID 161489932) has the molecular formula C136H154F4N28O2 and a molecular weight of 2288.91 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine
PubChem CID161489932
Molecular FormulaC136H154F4N28O2
Molecular Weight2288.91 g/mol
Exact Mass2287.27
IUPAC Name3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine
SMILESC.C.C#Cc1cccnc1.C#Cc1ccncc1.CC(F)(F)c1cccnc1.CC(F)(F)c1ccncc1.CCOc1ccncc1.CCc1ccncn1.CCc1ccnnc1.COc1ccccn1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cncnc1
InChIInChI=1S/2C7H7F2N.C7H9NO.2C7H5N.2C6H8N2.C6H7NO.8C6H7N.C5H6N2.4C5H5N.2C4H4N2.2CH4/c1-7(8,9)6-2-4-10-5-3-6;1-7(8,9)6-3-2-4-10-5-6;1-2-9-7-3-5-8-6-4-7;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-6-3-4-7-5-8-6;1-2-6-3-4-7-8-5-6;1-8-6-4-2-3-5-7-6;4*1-6-2-4-7-5-3-6;3*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;4*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;;/h2*2-5H,1H3;3-6H,2H2,1H3;2*1,3-6H;2*3-5H,2H2,1H3;2-5H,1H3;8*2-5H,1H3;2-4H,1H3;4*1-5H;2*1-4H;2*1H4
InChIKeyWFLWGIJGOLAZKN-UHFFFAOYSA-N
XLogP29.62
TPSA379.38 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds7
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002288.91
LogP ≤ 529.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine?
The IUPAC name of 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine (CID 161489932) is 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine.
What is the SMILES notation for 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine?
The canonical SMILES for 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine is C.C.C#Cc1cccnc1.C#Cc1ccncc1.CC(F)(F)c1cccnc1.CC(F)(F)c1ccncc1.CCOc1ccncc1.CCc1ccncn1.CCc1ccnnc1.COc1ccccn1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cncnc1.
What is the InChIKey of 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine?
The InChIKey is WFLWGIJGOLAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7F2N.C7H9NO.2C7H5N.2C6H8N2.C6H7NO.8C6H7N.C5H6N2.4C5H5N.2C4H4N2.2CH4/c1-7(8,9)6-2-4-10-5-3-6;1-7(8,9)6-3-2-4-10-5-6;1-2-9-7-3-5-8-6-4-7;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-6-3-4-7-5-8-6;1-2-6-3-4-7-8-5-6;1-8-6-4-2-3-5-7-6;4*1-6-2-4-7-5-3-6;3*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-3-2-4-6-7-5;4*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;;/h2*2-5H,1H3;3-6H,2H2,1H3;2*1,3-6H;2*3-5H,2H2,1H3;2-5H,1H3;8*2-5H,1H3;2-4H,1H3;4*1-5H;2*1-4H;2*1H4.
What are the key properties of 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine?
3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine has a molecular weight of 2288.91 g/mol, XLogP of 29.62, 7 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;4-ethoxypyridine;4-ethylpyridazine;4-ethylpyrimidine;3-ethynylpyridine;4-ethynylpyridine;methane;2-methoxypyridine;3-methylpyridazine;2-methylpyridine;tris(3-methylpyridine);tetrakis(4-methylpyridine);pyridazine;tetrakis(pyridine);pyrimidine is sourced from PubChem (CID 161489932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).