5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine

C13H7F3N2 — CID 166642960

IUPAC5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine
SMILESC#Cc1ccc(C(F)(F)F)c(-c2cncnc2)c1
InChIInChI=1S/C13H7F3N2/c1-2-9-3-4-12(13(14,15)16)11(5-9)10-6-17-8-18-7-10/h1,3-8H
InChIKeyIMDXJASDJINZIQ-UHFFFAOYSA-N
MW248.21 g/mol
LogP3.14
Rot. Bonds1

About 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine

5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 166642960) has the molecular formula C13H7F3N2 and a molecular weight of 248.21 g/mol. Its IUPAC name is 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine
PubChem CID166642960
Molecular FormulaC13H7F3N2
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine
SMILESC#Cc1ccc(C(F)(F)F)c(-c2cncnc2)c1
InChIInChI=1S/C13H7F3N2/c1-2-9-3-4-12(13(14,15)16)11(5-9)10-6-17-8-18-7-10/h1,3-8H
InChIKeyIMDXJASDJINZIQ-UHFFFAOYSA-N
XLogP3.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 53.14
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 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine (CID 166642960) is 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine is C#Cc1ccc(C(F)(F)F)c(-c2cncnc2)c1.
What is the InChIKey of 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is IMDXJASDJINZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2/c1-2-9-3-4-12(13(14,15)16)11(5-9)10-6-17-8-18-7-10/h1,3-8H.
What are the key properties of 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine?
5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 248.21 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-ethynyl-2-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 166642960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).