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

C14H11ClFN3Se — CID 43715839

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(Nc1cccc2n[se]nc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN3Se/c1-8(9-5-6-11(16)10(15)7-9)17-12-3-2-4-13-14(12)19-20-18-13/h2-8,17H,1H3
InChIKeyBDJPIJJYCZHCEX-UHFFFAOYSA-N
MW354.67 g/mol
LogP3.65
Rot. Bonds3

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

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43715839) has the molecular formula C14H11ClFN3Se and a molecular weight of 354.67 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43715839
Molecular FormulaC14H11ClFN3Se
Molecular Weight354.67 g/mol
Exact Mass354.98
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(Nc1cccc2n[se]nc12)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN3Se/c1-8(9-5-6-11(16)10(15)7-9)17-12-3-2-4-13-14(12)19-20-18-13/h2-8,17H,1H3
InChIKeyBDJPIJJYCZHCEX-UHFFFAOYSA-N
XLogP3.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 53.65
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-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine (CID 43715839) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine is CC(Nc1cccc2n[se]nc12)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is BDJPIJJYCZHCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3Se/c1-8(9-5-6-11(16)10(15)7-9)17-12-3-2-4-13-14(12)19-20-18-13/h2-8,17H,1H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 354.67 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43715839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).