[(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate

C19H18FN3O2 — CID 72547203

IUPAC[(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate
SMILESCC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C19H18FN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1
InChIKeyRHGAFWMGLUFSHI-OALUTQOASA-N
MW339.37 g/mol
LogP3.51
Rot. Bonds6

About [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate

[(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate (PubChem CID 72547203) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate
PubChem CID72547203
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name[(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate
SMILESCC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIInChI=1S/C19H18FN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1
InChIKeyRHGAFWMGLUFSHI-OALUTQOASA-N
XLogP3.51
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate?
The IUPAC name of [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate (CID 72547203) is [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate.
What is the SMILES notation for [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate?
The canonical SMILES for [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate is CC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](Cn1ccnn1)c1ccccc1.
What is the InChIKey of [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate?
The InChIKey is RHGAFWMGLUFSHI-OALUTQOASA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-14(24)25-19(16-7-9-17(20)10-8-16)18(13-23-12-11-21-22-23)15-5-3-2-4-6-15/h2-12,18-19H,13H2,1H3/t18-,19-/m0/s1.
What are the key properties of [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate?
[(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate has a molecular weight of 339.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(4-fluorophenyl)-2-phenyl-3-(triazol-1-yl)propyl] acetate is sourced from PubChem (CID 72547203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).