N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine

C14H10Cl2FN3Se — CID 43715978

IUPACN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(Nc1cccc2n[se]nc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C14H10Cl2FN3Se/c1-7(12-8(15)5-6-9(17)13(12)16)18-10-3-2-4-11-14(10)20-21-19-11/h2-7,18H,1H3
InChIKeyAPPDHTLLNXFFPM-UHFFFAOYSA-N
MW389.12 g/mol
LogP4.31
Rot. Bonds3

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

N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine (PubChem CID 43715978) has the molecular formula C14H10Cl2FN3Se and a molecular weight of 389.12 g/mol. Its IUPAC name is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
PubChem CID43715978
Molecular FormulaC14H10Cl2FN3Se
Molecular Weight389.12 g/mol
Exact Mass388.94
IUPAC NameN-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine
SMILESCC(Nc1cccc2n[se]nc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C14H10Cl2FN3Se/c1-7(12-8(15)5-6-9(17)13(12)16)18-10-3-2-4-11-14(10)20-21-19-11/h2-7,18H,1H3
InChIKeyAPPDHTLLNXFFPM-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine (CID 43715978) is N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine is CC(Nc1cccc2n[se]nc12)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
The InChIKey is APPDHTLLNXFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3Se/c1-7(12-8(15)5-6-9(17)13(12)16)18-10-3-2-4-11-14(10)20-21-19-11/h2-7,18H,1H3.
What are the key properties of N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine?
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine has a molecular weight of 389.12 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 43715978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).