3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride

C15H11ClF3N — CID 67048234

IUPAC3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride
SMILESCc1cncc(C#Cc2cccc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C15H10F3N.ClH/c1-11-7-13(10-19-9-11)6-5-12-3-2-4-14(8-12)15(16,17)18;/h2-4,7-10H,1H3;1H
InChIKeyHNTVGOXJUOMPFE-UHFFFAOYSA-N
MW297.71 g/mol
LogP4.23
Rot. Bonds

About 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride

3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride (PubChem CID 67048234) has the molecular formula C15H11ClF3N and a molecular weight of 297.71 g/mol. Its IUPAC name is 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride
PubChem CID67048234
Molecular FormulaC15H11ClF3N
Molecular Weight297.71 g/mol
Exact Mass297.05
IUPAC Name3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride
SMILESCc1cncc(C#Cc2cccc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C15H10F3N.ClH/c1-11-7-13(10-19-9-11)6-5-12-3-2-4-14(8-12)15(16,17)18;/h2-4,7-10H,1H3;1H
InChIKeyHNTVGOXJUOMPFE-UHFFFAOYSA-N
XLogP4.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride?
The IUPAC name of 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride (CID 67048234) is 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride.
What is the SMILES notation for 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride?
The canonical SMILES for 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride is Cc1cncc(C#Cc2cccc(C(F)(F)F)c2)c1.Cl.
What is the InChIKey of 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride?
The InChIKey is HNTVGOXJUOMPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N.ClH/c1-11-7-13(10-19-9-11)6-5-12-3-2-4-14(8-12)15(16,17)18;/h2-4,7-10H,1H3;1H.
What are the key properties of 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride?
3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride has a molecular weight of 297.71 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride is sourced from PubChem (CID 67048234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).