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

C21H16FN3O2 — CID 132819848

IUPAC1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one
SMILESO=C(COc1ccc(-c2ccc(F)cc2)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C21H16FN3O2/c22-17-9-5-15(6-10-17)16-7-11-19(12-8-16)27-14-18(26)13-25-21-4-2-1-3-20(21)23-24-25/h1-12H,13-14H2
InChIKeyMPCLQIBFYJAHIE-UHFFFAOYSA-N
MW361.38 g/mol
LogP3.89
Rot. Bonds6

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

1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one (PubChem CID 132819848) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one
PubChem CID132819848
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one
SMILESO=C(COc1ccc(-c2ccc(F)cc2)cc1)Cn1nnc2ccccc21
InChIInChI=1S/C21H16FN3O2/c22-17-9-5-15(6-10-17)16-7-11-19(12-8-16)27-14-18(26)13-25-21-4-2-1-3-20(21)23-24-25/h1-12H,13-14H2
InChIKeyMPCLQIBFYJAHIE-UHFFFAOYSA-N
XLogP3.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.89
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]propan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one (CID 132819848) is 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one is O=C(COc1ccc(-c2ccc(F)cc2)cc1)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one?
The InChIKey is MPCLQIBFYJAHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c22-17-9-5-15(6-10-17)16-7-11-19(12-8-16)27-14-18(26)13-25-21-4-2-1-3-20(21)23-24-25/h1-12H,13-14H2.
What are the key properties of 1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one?
1-(benzotriazol-1-yl)-3-[4-(4-fluorophenyl)phenoxy]propan-2-one has a molecular weight of 361.38 g/mol, XLogP of 3.89, 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]propan-2-one is sourced from PubChem (CID 132819848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).