2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine

C13H15ClFN3S — CID 103043422

IUPAC2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine
SMILESCCc1nnsc1C(Cc1ccc(F)c(Cl)c1)NC
InChIInChI=1S/C13H15ClFN3S/c1-3-11-13(19-18-17-11)12(16-2)7-8-4-5-10(15)9(14)6-8/h4-6,12,16H,3,7H2,1-2H3
InChIKeyVABMIBQPJSSPIM-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.40
Rot. Bonds5

About 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine

2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine (PubChem CID 103043422) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine
PubChem CID103043422
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine
SMILESCCc1nnsc1C(Cc1ccc(F)c(Cl)c1)NC
InChIInChI=1S/C13H15ClFN3S/c1-3-11-13(19-18-17-11)12(16-2)7-8-4-5-10(15)9(14)6-8/h4-6,12,16H,3,7H2,1-2H3
InChIKeyVABMIBQPJSSPIM-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine (CID 103043422) is 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine is CCc1nnsc1C(Cc1ccc(F)c(Cl)c1)NC.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine?
The InChIKey is VABMIBQPJSSPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-3-11-13(19-18-17-11)12(16-2)7-8-4-5-10(15)9(14)6-8/h4-6,12,16H,3,7H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine?
2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine has a molecular weight of 299.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 103043422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).