N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C11H11ClFN3OS — CID 80620405

IUPACN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H11ClFN3OS/c1-2-14-6-10-15-16-11(18-10)17-7-3-4-9(13)8(12)5-7/h3-5,14H,2,6H2,1H3
InChIKeyGASTWQFVZBBILU-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.23
Rot. Bonds5

About N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80620405) has the molecular formula C11H11ClFN3OS and a molecular weight of 287.75 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80620405
Molecular FormulaC11H11ClFN3OS
Molecular Weight287.75 g/mol
Exact Mass287.03
IUPAC NameN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C11H11ClFN3OS/c1-2-14-6-10-15-16-11(18-10)17-7-3-4-9(13)8(12)5-7/h3-5,14H,2,6H2,1H3
InChIKeyGASTWQFVZBBILU-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80620405) is N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Oc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is GASTWQFVZBBILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3OS/c1-2-14-6-10-15-16-11(18-10)17-7-3-4-9(13)8(12)5-7/h3-5,14H,2,6H2,1H3.
What are the key properties of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 287.75 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80620405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).