4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine

C10H8BrClFN3OS — CID 114042774

IUPAC4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine
SMILESCNc1snnc1COc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C10H8BrClFN3OS/c1-14-10-8(15-16-18-10)4-17-9-3-7(13)6(12)2-5(9)11/h2-3,14H,4H2,1H3
InChIKeyVAYHIXQGOURHTR-UHFFFAOYSA-N
MW352.62 g/mol
LogP3.71
Rot. Bonds4

About 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine

4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine (PubChem CID 114042774) has the molecular formula C10H8BrClFN3OS and a molecular weight of 352.62 g/mol. Its IUPAC name is 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine
PubChem CID114042774
Molecular FormulaC10H8BrClFN3OS
Molecular Weight352.62 g/mol
Exact Mass350.92
IUPAC Name4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine
SMILESCNc1snnc1COc1cc(F)c(Cl)cc1Br
InChIInChI=1S/C10H8BrClFN3OS/c1-14-10-8(15-16-18-10)4-17-9-3-7(13)6(12)2-5(9)11/h2-3,14H,4H2,1H3
InChIKeyVAYHIXQGOURHTR-UHFFFAOYSA-N
XLogP3.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine?
The IUPAC name of 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine (CID 114042774) is 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine.
What is the SMILES notation for 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine?
The canonical SMILES for 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine is CNc1snnc1COc1cc(F)c(Cl)cc1Br.
What is the InChIKey of 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine?
The InChIKey is VAYHIXQGOURHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClFN3OS/c1-14-10-8(15-16-18-10)4-17-9-3-7(13)6(12)2-5(9)11/h2-3,14H,4H2,1H3.
What are the key properties of 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine?
4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine has a molecular weight of 352.62 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-N-methylthiadiazol-5-amine is sourced from PubChem (CID 114042774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).