2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile

C15H7F3N2 — CID 90202890

IUPAC2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H7F3N2/c16-15(17,18)13-6-3-11(4-7-13)5-8-14-12(10-19)2-1-9-20-14/h1-4,6-7,9H
InChIKeyXBXZFVTXZWTOGB-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.37
Rot. Bonds

About 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile

2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile (PubChem CID 90202890) has the molecular formula C15H7F3N2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile
PubChem CID90202890
Molecular FormulaC15H7F3N2
Molecular Weight272.23 g/mol
Exact Mass272.06
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H7F3N2/c16-15(17,18)13-6-3-11(4-7-13)5-8-14-12(10-19)2-1-9-20-14/h1-4,6-7,9H
InChIKeyXBXZFVTXZWTOGB-UHFFFAOYSA-N
XLogP3.37
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile (CID 90202890) is 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile is N#Cc1cccnc1C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile?
The InChIKey is XBXZFVTXZWTOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N2/c16-15(17,18)13-6-3-11(4-7-13)5-8-14-12(10-19)2-1-9-20-14/h1-4,6-7,9H.
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile?
2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 272.23 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 90202890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).