1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one

C22H18FN3O2 — CID 132819855

IUPAC1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one
SMILESCC(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H18FN3O2/c1-15(22(27)14-26-21-5-3-2-4-20(21)24-25-26)28-19-12-8-17(9-13-19)16-6-10-18(23)11-7-16/h2-13,15H,14H2,1H3
InChIKeyBIHZQLSGJFXPJF-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.27
Rot. Bonds6

About 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one

1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one (PubChem CID 132819855) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one
PubChem CID132819855
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one
SMILESCC(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C22H18FN3O2/c1-15(22(27)14-26-21-5-3-2-4-20(21)24-25-26)28-19-12-8-17(9-13-19)16-6-10-18(23)11-7-16/h2-13,15H,14H2,1H3
InChIKeyBIHZQLSGJFXPJF-UHFFFAOYSA-N
XLogP4.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one (CID 132819855) is 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one is CC(Oc1ccc(-c2ccc(F)cc2)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one?
The InChIKey is BIHZQLSGJFXPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-15(22(27)14-26-21-5-3-2-4-20(21)24-25-26)28-19-12-8-17(9-13-19)16-6-10-18(23)11-7-16/h2-13,15H,14H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one?
1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one has a molecular weight of 375.40 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]butan-2-one is sourced from PubChem (CID 132819855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).