ethane;1-ethynyl-4-(4-fluorophenyl)imidazole

C13H13FN2 — CID 170637215

IUPACethane;1-ethynyl-4-(4-fluorophenyl)imidazole
SMILESC#Cn1cnc(-c2ccc(F)cc2)c1.CC
InChIInChI=1S/C11H7FN2.C2H6/c1-2-14-7-11(13-8-14)9-3-5-10(12)6-4-9;1-2/h1,3-8H;1-2H3
InChIKeyLWQODIMDUCEWGG-UHFFFAOYSA-N
MW216.26 g/mol
LogP3.15
Rot. Bonds1

About ethane;1-ethynyl-4-(4-fluorophenyl)imidazole

ethane;1-ethynyl-4-(4-fluorophenyl)imidazole (PubChem CID 170637215) has the molecular formula C13H13FN2 and a molecular weight of 216.26 g/mol. Its IUPAC name is ethane;1-ethynyl-4-(4-fluorophenyl)imidazole.

Molecular Properties

Compound Nameethane;1-ethynyl-4-(4-fluorophenyl)imidazole
PubChem CID170637215
Molecular FormulaC13H13FN2
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Nameethane;1-ethynyl-4-(4-fluorophenyl)imidazole
SMILESC#Cn1cnc(-c2ccc(F)cc2)c1.CC
InChIInChI=1S/C11H7FN2.C2H6/c1-2-14-7-11(13-8-14)9-3-5-10(12)6-4-9;1-2/h1,3-8H;1-2H3
InChIKeyLWQODIMDUCEWGG-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 53.15
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 ethane;1-ethynyl-4-(4-fluorophenyl)imidazole?
The IUPAC name of ethane;1-ethynyl-4-(4-fluorophenyl)imidazole (CID 170637215) is ethane;1-ethynyl-4-(4-fluorophenyl)imidazole.
What is the SMILES notation for ethane;1-ethynyl-4-(4-fluorophenyl)imidazole?
The canonical SMILES for ethane;1-ethynyl-4-(4-fluorophenyl)imidazole is C#Cn1cnc(-c2ccc(F)cc2)c1.CC.
What is the InChIKey of ethane;1-ethynyl-4-(4-fluorophenyl)imidazole?
The InChIKey is LWQODIMDUCEWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2.C2H6/c1-2-14-7-11(13-8-14)9-3-5-10(12)6-4-9;1-2/h1,3-8H;1-2H3.
What are the key properties of ethane;1-ethynyl-4-(4-fluorophenyl)imidazole?
ethane;1-ethynyl-4-(4-fluorophenyl)imidazole has a molecular weight of 216.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethynyl-4-(4-fluorophenyl)imidazole is sourced from PubChem (CID 170637215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).