2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile

C10H6F3N3 — CID 687538

IUPAC2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile
SMILESCN1C=C(C(F)(F)F)C=CC1=C(C#N)C#N
InChIInChI=1S/C10H6F3N3/c1-16-6-8(10(11,12)13)2-3-9(16)7(4-14)5-15/h2-3,6H,1H3
InChIKeyAXGSVARJHUNCSW-UHFFFAOYSA-N
MW225.17 g/mol
LogP2.24
Rot. Bonds

About 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile

2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile (PubChem CID 687538) has the molecular formula C10H6F3N3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile
PubChem CID687538
Molecular FormulaC10H6F3N3
Molecular Weight225.17 g/mol
Exact Mass225.05
IUPAC Name2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile
SMILESCN1C=C(C(F)(F)F)C=CC1=C(C#N)C#N
InChIInChI=1S/C10H6F3N3/c1-16-6-8(10(11,12)13)2-3-9(16)7(4-14)5-15/h2-3,6H,1H3
InChIKeyAXGSVARJHUNCSW-UHFFFAOYSA-N
XLogP2.24
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile?
The IUPAC name of 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile (CID 687538) is 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile.
What is the SMILES notation for 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile?
The canonical SMILES for 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile is CN1C=C(C(F)(F)F)C=CC1=C(C#N)C#N.
What is the InChIKey of 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile?
The InChIKey is AXGSVARJHUNCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3/c1-16-6-8(10(11,12)13)2-3-9(16)7(4-14)5-15/h2-3,6H,1H3.
What are the key properties of 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile?
2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile has a molecular weight of 225.17 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-(trifluoromethyl)-2-pyridinylidene]propanedinitrile is sourced from PubChem (CID 687538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).