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

C14H12FN3Se — CID 43226915

IUPACN-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(Nc1cccc2n[se]nc12)c1ccc(F)cc1
InChIInChI=1S/C14H12FN3Se/c1-9(10-5-7-11(15)8-6-10)16-12-3-2-4-13-14(12)18-19-17-13/h2-9,16H,1H3
InChIKeyLNNULRKABUJUQK-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.00
Rot. Bonds3

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

N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43226915) has the molecular formula C14H12FN3Se and a molecular weight of 320.23 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43226915
Molecular FormulaC14H12FN3Se
Molecular Weight320.23 g/mol
Exact Mass321.02
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(Nc1cccc2n[se]nc12)c1ccc(F)cc1
InChIInChI=1S/C14H12FN3Se/c1-9(10-5-7-11(15)8-6-10)16-12-3-2-4-13-14(12)18-19-17-13/h2-9,16H,1H3
InChIKeyLNNULRKABUJUQK-UHFFFAOYSA-N
XLogP3.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-phenylpropane-1,3-diamine
CID 9996532
N-(2-methylphenyl)-2,1,3-benzoxadiazol-4-amine
CID 755333
N-(4-methylphenyl)-2,1,3-benzoxadiazol-4-amine
CID 3591841
N-Benzyl-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine
CID 7098322
N-[(4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575227
N-[(2,5-difluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575232
N-(cyclohexylmethyl)-2,1,3-benzothiadiazol-5-amine
CID 145964772
N-benzyl-2,1,3-benzothiadiazol-5-amine
CID 145972390
N-benzyl-2,1,3-benzoxadiazol-4-amine
CID 748540
1-(2,4-difluorophenyl)-N-[(1-methylbenzotriazol-5-yl)methyl]ethanamine
CID 71854911
N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395080
N-(2,1,3-benzothiadiazol-4-yl)-2-[(2R)-4-[(2-fluorophenyl)methyl]-2-methylpiperazin-1-yl]acetamide
CID 46950654

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine (CID 43226915) is N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine is CC(Nc1cccc2n[se]nc12)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is LNNULRKABUJUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3Se/c1-9(10-5-7-11(15)8-6-10)16-12-3-2-4-13-14(12)18-19-17-13/h2-9,16H,1H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 320.23 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43226915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).