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

C12H13ClFN3O2S — CID 116690114

IUPACN-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(Oc2cccc(Cl)c2F)s1
InChIInChI=1S/C12H13ClFN3O2S/c1-18-6-5-15-7-10-16-17-12(20-10)19-9-4-2-3-8(13)11(9)14/h2-4,15H,5-7H2,1H3
InChIKeyQELUVAJQGABRKP-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.86
Rot. Bonds7

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

N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 116690114) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
PubChem CID116690114
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC NameN-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(Oc2cccc(Cl)c2F)s1
InChIInChI=1S/C12H13ClFN3O2S/c1-18-6-5-15-7-10-16-17-12(20-10)19-9-4-2-3-8(13)11(9)14/h2-4,15H,5-7H2,1H3
InChIKeyQELUVAJQGABRKP-UHFFFAOYSA-N
XLogP2.86
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2,3-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80623518
1-[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 116690116
N-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80620284
N-[[6-(3-chloro-2-fluorophenoxy)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 116689533
N-[2-(3-chloro-2-fluorophenoxy)ethyl]-2-methoxyethanamine
CID 116690537
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623634
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620130
N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80619929
N-[[5-(4-chloronaphthalen-1-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624735
N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624780
N-(3-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968508

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine (CID 116690114) is N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1nnc(Oc2cccc(Cl)c2F)s1.
What is the InChIKey of N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is QELUVAJQGABRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c1-18-6-5-15-7-10-16-17-12(20-10)19-9-4-2-3-8(13)11(9)14/h2-4,15H,5-7H2,1H3.
What are the key properties of N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine?
N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 317.77 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-2-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 116690114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).