benzotriazol-1-yl-(3-fluorophenyl)methanone

C13H8FN3O — CID 807814

IUPACbenzotriazol-1-yl-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)n1nnc2ccccc21
InChIInChI=1S/C13H8FN3O/c14-10-5-3-4-9(8-10)13(18)17-12-7-2-1-6-11(12)15-16-17/h1-8H
InChIKeyOBZIPCONUJAXFL-UHFFFAOYSA-N
MW241.23 g/mol
LogP2.26
Rot. Bonds1

About benzotriazol-1-yl-(3-fluorophenyl)methanone

benzotriazol-1-yl-(3-fluorophenyl)methanone (PubChem CID 807814) has the molecular formula C13H8FN3O and a molecular weight of 241.23 g/mol. Its IUPAC name is benzotriazol-1-yl-(3-fluorophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3-fluorophenyl)methanone
PubChem CID807814
Molecular FormulaC13H8FN3O
Molecular Weight241.23 g/mol
Exact Mass241.07
IUPAC Namebenzotriazol-1-yl-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)n1nnc2ccccc21
InChIInChI=1S/C13H8FN3O/c14-10-5-3-4-9(8-10)13(18)17-12-7-2-1-6-11(12)15-16-17/h1-8H
InChIKeyOBZIPCONUJAXFL-UHFFFAOYSA-N
XLogP2.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzoyl-1H-benzotriazole
CID 570059
Itsa-1
CID 771910
1-(4-Fluorobenzoyl)-1H-benzotriazole
CID 785793
2-(1H-1,2,3-Benzotriazol-1-yl)-1-phenylethan-1-one
CID 761839
Benzotriazole, 1-(4-methyl-3-nitrobenzoyl)-
CID 596243
1-(4-Nitrobenzoyl)-1H-benzotriazole
CID 710799
1-(4-Chlorobenzoyl)-1H-benzotriazole
CID 746939
1-(3-Phenyl-2-propenoyl)-1H-benzotriazole
CID 5338248
1-(4-Bromobenzoyl)-1h-1,2,3-benzotriazole
CID 693001
1H-benzotriazol-1-yl[4-(dimethylamino)phenyl]methanone
CID 694547
2-Benzotriazol-1-yl-1-p-tolyl-ethanone
CID 761841
1-methyl-N-phenyl-1H-benzotriazole-5-carboxamide
CID 900745

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(3-fluorophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(3-fluorophenyl)methanone (CID 807814) is benzotriazol-1-yl-(3-fluorophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3-fluorophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(3-fluorophenyl)methanone?
The InChIKey is OBZIPCONUJAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O/c14-10-5-3-4-9(8-10)13(18)17-12-7-2-1-6-11(12)15-16-17/h1-8H.
What are the key properties of benzotriazol-1-yl-(3-fluorophenyl)methanone?
benzotriazol-1-yl-(3-fluorophenyl)methanone has a molecular weight of 241.23 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3-fluorophenyl)methanone is sourced from PubChem (CID 807814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).