N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine

C13H9ClFN3Se — CID 43230460

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESFc1cccc(Cl)c1CNc1cccc2n[se]nc12
InChIInChI=1S/C13H9ClFN3Se/c14-9-3-1-4-10(15)8(9)7-16-11-5-2-6-12-13(11)18-19-17-12/h1-6,16H,7H2
InChIKeyCECNDMYUIWTZOI-UHFFFAOYSA-N
MW340.65 g/mol
LogP3.09
Rot. Bonds3

About N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine

N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43230460) has the molecular formula C13H9ClFN3Se and a molecular weight of 340.65 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43230460
Molecular FormulaC13H9ClFN3Se
Molecular Weight340.65 g/mol
Exact Mass340.96
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESFc1cccc(Cl)c1CNc1cccc2n[se]nc12
InChIInChI=1S/C13H9ClFN3Se/c14-9-3-1-4-10(15)8(9)7-16-11-5-2-6-12-13(11)18-19-17-12/h1-6,16H,7H2
InChIKeyCECNDMYUIWTZOI-UHFFFAOYSA-N
XLogP3.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine (CID 43230460) is N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine is Fc1cccc(Cl)c1CNc1cccc2n[se]nc12.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is CECNDMYUIWTZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3Se/c14-9-3-1-4-10(15)8(9)7-16-11-5-2-6-12-13(11)18-19-17-12/h1-6,16H,7H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 340.65 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43230460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).