1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole

C21H16FN3O — CID 10936886

IUPAC1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole
SMILESFc1ccc(C(n2nnc3ccccc32)C2(c3ccccc3)CO2)cc1
InChIInChI=1S/C21H16FN3O/c22-17-12-10-15(11-13-17)20(21(14-26-21)16-6-2-1-3-7-16)25-19-9-5-4-8-18(19)23-24-25/h1-13,20H,14H2
InChIKeyIFMKUDLHQXKBSU-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.09
Rot. Bonds4

About 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole

1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole (PubChem CID 10936886) has the molecular formula C21H16FN3O and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole
PubChem CID10936886
Molecular FormulaC21H16FN3O
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC Name1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole
SMILESFc1ccc(C(n2nnc3ccccc32)C2(c3ccccc3)CO2)cc1
InChIInChI=1S/C21H16FN3O/c22-17-12-10-15(11-13-17)20(21(14-26-21)16-6-2-1-3-7-16)25-19-9-5-4-8-18(19)23-24-25/h1-13,20H,14H2
InChIKeyIFMKUDLHQXKBSU-UHFFFAOYSA-N
XLogP4.09
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[2-(benzotriazol-1-yl)-2-(4-fluorophenyl)ethyl]-trimethylsilane
CID 3827828
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1-[(S)-[(2S)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
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1-[(R)-[(2R)-2-tert-butyloxiran-2-yl]-(3-methylphenyl)methyl]benzotriazole
CID 42615822
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
1-(4-fluorophenyl)sulfanylbenzotriazole
CID 26794753
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
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1-[furan-2-yl(phenyl)methyl]benzotriazole
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1-(benzotriazol-1-yl)-2-methyl-N-(1-phenylethyl)propan-1-amine
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CID 3409911

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole?
The IUPAC name of 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole (CID 10936886) is 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole.
What is the SMILES notation for 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole?
The canonical SMILES for 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole is Fc1ccc(C(n2nnc3ccccc32)C2(c3ccccc3)CO2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole?
The InChIKey is IFMKUDLHQXKBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O/c22-17-12-10-15(11-13-17)20(21(14-26-21)16-6-2-1-3-7-16)25-19-9-5-4-8-18(19)23-24-25/h1-13,20H,14H2.
What are the key properties of 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole?
1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole has a molecular weight of 345.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-(2-phenyloxiran-2-yl)methyl]benzotriazole is sourced from PubChem (CID 10936886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).