4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole

C18H17F2N3 — CID 70502685

IUPAC4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole
SMILESCCc1ccc(C(F)(Cc2cn[nH]n2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17F2N3/c1-2-13-3-5-14(6-4-13)18(20,11-17-12-21-23-22-17)15-7-9-16(19)10-8-15/h3-10,12H,2,11H2,1H3,(H,21,22,23)
InChIKeyUHMJXYMTRJFYHR-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.96
Rot. Bonds5

About 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole

4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole (PubChem CID 70502685) has the molecular formula C18H17F2N3 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole
PubChem CID70502685
Molecular FormulaC18H17F2N3
Molecular Weight313.35 g/mol
Exact Mass313.14
IUPAC Name4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole
SMILESCCc1ccc(C(F)(Cc2cn[nH]n2)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17F2N3/c1-2-13-3-5-14(6-4-13)18(20,11-17-12-21-23-22-17)15-7-9-16(19)10-8-15/h3-10,12H,2,11H2,1H3,(H,21,22,23)
InChIKeyUHMJXYMTRJFYHR-UHFFFAOYSA-N
XLogP3.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole?
The IUPAC name of 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole (CID 70502685) is 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole is CCc1ccc(C(F)(Cc2cn[nH]n2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole?
The InChIKey is UHMJXYMTRJFYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3/c1-2-13-3-5-14(6-4-13)18(20,11-17-12-21-23-22-17)15-7-9-16(19)10-8-15/h3-10,12H,2,11H2,1H3,(H,21,22,23).
What are the key properties of 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole?
4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole has a molecular weight of 313.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole is sourced from PubChem (CID 70502685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).