5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine

C12H6F2N2 — CID 44560631

IUPAC5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine
SMILESFc1cc(F)cc(C#Cc2cncnc2)c1
InChIInChI=1S/C12H6F2N2/c13-11-3-9(4-12(14)5-11)1-2-10-6-15-8-16-7-10/h3-8H
InChIKeyAFBRTODAYUUWDJ-UHFFFAOYSA-N
MW216.19 g/mol
LogP2.15
Rot. Bonds

About 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine

5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine (PubChem CID 44560631) has the molecular formula C12H6F2N2 and a molecular weight of 216.19 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine
PubChem CID44560631
Molecular FormulaC12H6F2N2
Molecular Weight216.19 g/mol
Exact Mass216.05
IUPAC Name5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine
SMILESFc1cc(F)cc(C#Cc2cncnc2)c1
InChIInChI=1S/C12H6F2N2/c13-11-3-9(4-12(14)5-11)1-2-10-6-15-8-16-7-10/h3-8H
InChIKeyAFBRTODAYUUWDJ-UHFFFAOYSA-N
XLogP2.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.15
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-[2-(3,5-difluorophenyl)ethynyl]pyrimidine?
The IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine (CID 44560631) is 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine.
What is the SMILES notation for 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine?
The canonical SMILES for 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine is Fc1cc(F)cc(C#Cc2cncnc2)c1.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine?
The InChIKey is AFBRTODAYUUWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2/c13-11-3-9(4-12(14)5-11)1-2-10-6-15-8-16-7-10/h3-8H.
What are the key properties of 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine?
5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine has a molecular weight of 216.19 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine is sourced from PubChem (CID 44560631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).