N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C11H11F3N4OS — CID 114449883

IUPACN-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1ccc(OCCNc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C11H11F3N4OS/c12-11(13,14)9-17-18-10(20-9)16-5-6-19-8-3-1-7(15)2-4-8/h1-4H,5-6,15H2,(H,16,18)
InChIKeyQIAYVOCSQVGAJY-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.63
Rot. Bonds5

About N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114449883) has the molecular formula C11H11F3N4OS and a molecular weight of 304.30 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114449883
Molecular FormulaC11H11F3N4OS
Molecular Weight304.30 g/mol
Exact Mass304.06
IUPAC NameN-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESNc1ccc(OCCNc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C11H11F3N4OS/c12-11(13,14)9-17-18-10(20-9)16-5-6-19-8-3-1-7(15)2-4-8/h1-4H,5-6,15H2,(H,16,18)
InChIKeyQIAYVOCSQVGAJY-UHFFFAOYSA-N
XLogP2.63
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114449883) is N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is Nc1ccc(OCCNc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is QIAYVOCSQVGAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4OS/c12-11(13,14)9-17-18-10(20-9)16-5-6-19-8-3-1-7(15)2-4-8/h1-4H,5-6,15H2,(H,16,18).
What are the key properties of N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 304.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)ethyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114449883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).