3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline

C14H9F3N2 — CID 142477928

IUPAC3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C#Cc2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2/c15-14(16,17)12-7-11(8-13(18)9-12)2-1-10-3-5-19-6-4-10/h3-9H,18H2
InChIKeyLJNJAIXRHBQAIE-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.08
Rot. Bonds

About 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline

3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline (PubChem CID 142477928) has the molecular formula C14H9F3N2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline
PubChem CID142477928
Molecular FormulaC14H9F3N2
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C#Cc2ccncc2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2/c15-14(16,17)12-7-11(8-13(18)9-12)2-1-10-3-5-19-6-4-10/h3-9H,18H2
InChIKeyLJNJAIXRHBQAIE-UHFFFAOYSA-N
XLogP3.08
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline (CID 142477928) is 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline is Nc1cc(C#Cc2ccncc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline?
The InChIKey is LJNJAIXRHBQAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2/c15-14(16,17)12-7-11(8-13(18)9-12)2-1-10-3-5-19-6-4-10/h3-9H,18H2.
What are the key properties of 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline?
3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline has a molecular weight of 262.23 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylethynyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 142477928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).