4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole

C12H9F3N2O2S — CID 88836655

IUPAC4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole
SMILESFC(F)(F)c1snnc1-c1ccccc1OCC1CO1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)11-10(16-17-20-11)8-3-1-2-4-9(8)19-6-7-5-18-7/h1-4,7H,5-6H2
InChIKeyFYACDENAJWSMAS-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.00
Rot. Bonds4

About 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole

4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole (PubChem CID 88836655) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole.

Molecular Properties

Compound Name4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole
PubChem CID88836655
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole
SMILESFC(F)(F)c1snnc1-c1ccccc1OCC1CO1
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)11-10(16-17-20-11)8-3-1-2-4-9(8)19-6-7-5-18-7/h1-4,7H,5-6H2
InChIKeyFYACDENAJWSMAS-UHFFFAOYSA-N
XLogP3.00
TPSA47.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[2,4-bis(oxiran-2-ylmethoxy)-3-[2-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 129094170
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
5-[2-[[(2S)-oxiran-2-yl]methoxy]phenyl]-1,3-thiazole
CID 142614385
2-[[2-(1-benzothiophen-2-yl)phenoxy]methyl]oxirane
CID 21182758
(2R)-2-[(2-iodophenoxy)methyl]oxirane
CID 57462593
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
(2S)-2-[[2-[2,3,5,6-tetrafluoro-4-[2-[[(2R)-oxiran-2-yl]methoxy]phenoxy]phenoxy]phenoxy]methyl]oxirane
CID 2308866
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640
trimethoxy-[2-(oxiran-2-ylmethoxy)phenyl]silane
CID 19099157
2-[[2-(1,1,2-tribromopropan-2-yl)phenoxy]methyl]oxirane
CID 88693967
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl] formate
CID 165349007

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole?
The IUPAC name of 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole (CID 88836655) is 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole.
What is the SMILES notation for 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole?
The canonical SMILES for 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole is FC(F)(F)c1snnc1-c1ccccc1OCC1CO1.
What is the InChIKey of 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole?
The InChIKey is FYACDENAJWSMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)11-10(16-17-20-11)8-3-1-2-4-9(8)19-6-7-5-18-7/h1-4,7H,5-6H2.
What are the key properties of 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole?
4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole has a molecular weight of 302.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxiran-2-ylmethoxy)phenyl]-5-(trifluoromethyl)thiadiazole is sourced from PubChem (CID 88836655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).