4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine

C11H11ClFN3OS — CID 55256886

IUPAC4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFN3OS/c1-2-14-11-10(15-16-18-11)6-17-7-3-4-9(13)8(12)5-7/h3-5,14H,2,6H2,1H3
InChIKeyMCMIAOMYCZFBSF-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.34
Rot. Bonds5

About 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine

4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine (PubChem CID 55256886) has the molecular formula C11H11ClFN3OS and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine
PubChem CID55256886
Molecular FormulaC11H11ClFN3OS
Molecular Weight287.75 g/mol
Exact Mass287.03
IUPAC Name4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine
SMILESCCNc1snnc1COc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFN3OS/c1-2-14-11-10(15-16-18-11)6-17-7-3-4-9(13)8(12)5-7/h3-5,14H,2,6H2,1H3
InChIKeyMCMIAOMYCZFBSF-UHFFFAOYSA-N
XLogP3.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine?
The IUPAC name of 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine (CID 55256886) is 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine?
The canonical SMILES for 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine is CCNc1snnc1COc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine?
The InChIKey is MCMIAOMYCZFBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3OS/c1-2-14-11-10(15-16-18-11)6-17-7-3-4-9(13)8(12)5-7/h3-5,14H,2,6H2,1H3.
What are the key properties of 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine?
4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine has a molecular weight of 287.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenoxy)methyl]-N-ethylthiadiazol-5-amine is sourced from PubChem (CID 55256886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).