N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine

C14H10F3N3Se — CID 43230466

IUPACN-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESFC(F)(F)c1cccc(CNc2cccc3n[se]nc23)c1
InChIInChI=1S/C14H10F3N3Se/c15-14(16,17)10-4-1-3-9(7-10)8-18-11-5-2-6-12-13(11)20-21-19-12/h1-7,18H,8H2
InChIKeyXULWPGFCQSSODL-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.32
Rot. Bonds3

About N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine

N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43230466) has the molecular formula C14H10F3N3Se and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43230466
Molecular FormulaC14H10F3N3Se
Molecular Weight356.21 g/mol
Exact Mass357.00
IUPAC NameN-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine
SMILESFC(F)(F)c1cccc(CNc2cccc3n[se]nc23)c1
InChIInChI=1S/C14H10F3N3Se/c15-14(16,17)10-4-1-3-9(7-10)8-18-11-5-2-6-12-13(11)20-21-19-12/h1-7,18H,8H2
InChIKeyXULWPGFCQSSODL-UHFFFAOYSA-N
XLogP3.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.32
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-Benzyl-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine
CID 7098322
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-(3-trifluoromethylbenzyl)-1H-benzotriazole
CID 4652156
N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395080
N-[3-(benzotriazol-1-yl)propyl]-4-(trifluoromethyl)aniline
CID 69134171
5-N-[3-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
CID 144629358
5-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine
CID 144629366
5-N-[(2,5-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,5-diamine
CID 144629382
5-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoxadiazole-4,5-diamine
CID 144629385

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine (CID 43230466) is N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine is FC(F)(F)c1cccc(CNc2cccc3n[se]nc23)c1.
What is the InChIKey of N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is XULWPGFCQSSODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3Se/c15-14(16,17)10-4-1-3-9(7-10)8-18-11-5-2-6-12-13(11)20-21-19-12/h1-7,18H,8H2.
What are the key properties of N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine?
N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 356.21 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethyl)phenyl]methyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43230466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).