benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone

C13H7ClFN3O — CID 793683

IUPACbenzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Cl)n1nnc2ccccc21
InChIInChI=1S/C13H7ClFN3O/c14-8-4-3-5-9(15)12(8)13(19)18-11-7-2-1-6-10(11)16-17-18/h1-7H
InChIKeyPCHOTQICGYOAIG-UHFFFAOYSA-N
MW275.67 g/mol
LogP2.91
Rot. Bonds1

About benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone

benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone (PubChem CID 793683) has the molecular formula C13H7ClFN3O and a molecular weight of 275.67 g/mol. Its IUPAC name is benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone
PubChem CID793683
Molecular FormulaC13H7ClFN3O
Molecular Weight275.67 g/mol
Exact Mass275.03
IUPAC Namebenzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone
SMILESO=C(c1c(F)cccc1Cl)n1nnc2ccccc21
InChIInChI=1S/C13H7ClFN3O/c14-8-4-3-5-9(15)12(8)13(19)18-11-7-2-1-6-10(11)16-17-18/h1-7H
InChIKeyPCHOTQICGYOAIG-UHFFFAOYSA-N
XLogP2.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.67
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone (CID 793683) is benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone is O=C(c1c(F)cccc1Cl)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone?
The InChIKey is PCHOTQICGYOAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3O/c14-8-4-3-5-9(15)12(8)13(19)18-11-7-2-1-6-10(11)16-17-18/h1-7H.
What are the key properties of benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone?
benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone has a molecular weight of 275.67 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone is sourced from PubChem (CID 793683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).