4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole

C13H14ClFN2OS — CID 170931541

IUPAC4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole
SMILESCC(C)(C)c1ccc(OCc2nnsc2Cl)cc1F
InChIInChI=1S/C13H14ClFN2OS/c1-13(2,3)9-5-4-8(6-10(9)15)18-7-11-12(14)19-17-16-11/h4-6H,7H2,1-3H3
InChIKeyXZEGLEIEKTZEBQ-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.21
Rot. Bonds3

About 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole

4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole (PubChem CID 170931541) has the molecular formula C13H14ClFN2OS and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole.

Molecular Properties

Compound Name4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole
PubChem CID170931541
Molecular FormulaC13H14ClFN2OS
Molecular Weight300.79 g/mol
Exact Mass300.05
IUPAC Name4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole
SMILESCC(C)(C)c1ccc(OCc2nnsc2Cl)cc1F
InChIInChI=1S/C13H14ClFN2OS/c1-13(2,3)9-5-4-8(6-10(9)15)18-7-11-12(14)19-17-16-11/h4-6H,7H2,1-3H3
InChIKeyXZEGLEIEKTZEBQ-UHFFFAOYSA-N
XLogP4.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole?
The IUPAC name of 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole (CID 170931541) is 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole.
What is the SMILES notation for 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole?
The canonical SMILES for 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole is CC(C)(C)c1ccc(OCc2nnsc2Cl)cc1F.
What is the InChIKey of 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole?
The InChIKey is XZEGLEIEKTZEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2OS/c1-13(2,3)9-5-4-8(6-10(9)15)18-7-11-12(14)19-17-16-11/h4-6H,7H2,1-3H3.
What are the key properties of 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole?
4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole has a molecular weight of 300.79 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-5-chlorothiadiazole is sourced from PubChem (CID 170931541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).