5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine

C9H7ClFN3OS — CID 68763730

IUPAC5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2cc(F)ccc2Cl)s1
InChIInChI=1S/C9H7ClFN3OS/c10-6-2-1-5(11)3-7(6)15-4-8-13-14-9(12)16-8/h1-3H,4H2,(H2,12,14)
InChIKeyIKAXXSKGVJXTNA-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.49
Rot. Bonds3

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

5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 68763730) has the molecular formula C9H7ClFN3OS and a molecular weight of 259.69 g/mol. Its IUPAC name is 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID68763730
Molecular FormulaC9H7ClFN3OS
Molecular Weight259.69 g/mol
Exact Mass259.00
IUPAC Name5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(COc2cc(F)ccc2Cl)s1
InChIInChI=1S/C9H7ClFN3OS/c10-6-2-1-5(11)3-7(6)15-4-8-13-14-9(12)16-8/h1-3H,4H2,(H2,12,14)
InChIKeyIKAXXSKGVJXTNA-UHFFFAOYSA-N
XLogP2.49
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Phenoxymethyl)-1,3,4-thiadiazol-2-amine
CID 575084
5-[1-(2-Chloro-phenoxy)-ethyl]-[1,3,4]thiadiazol-2-ylamine
CID 3155973
5-[2-(2-Chloro-phenoxy)-ethyl]-[1,3,4]thiadiazol-2-ylamine
CID 1089188
5-[2-(4-Chloro-phenoxy)-ethyl]-[1,3,4]thiadiazol-2-ylamine
CID 1089189
5-((2-Fluorophenoxy)methyl)-1,3,4-thiadiazol-2-amine
CID 811168
5-((4-Chlorophenoxy)methyl)-1,3,4-thiadiazol-2-amine
CID 747906
5-[(2-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 921315
5-[(2,4-Dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 811169
5-[(4-Fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 575080
5-[(3-Fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 17603733
5-[(2-Chloro-4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 17603818
5-[(2,4-Difluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 17603885

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 68763730) is 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(COc2cc(F)ccc2Cl)s1.
What is the InChIKey of 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IKAXXSKGVJXTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3OS/c10-6-2-1-5(11)3-7(6)15-4-8-13-14-9(12)16-8/h1-3H,4H2,(H2,12,14).
What are the key properties of 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 259.69 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 68763730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).