N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C11H10BrF2N3OS — CID 107101107

IUPACN-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2cc(Br)cc(F)c2F)s1
InChIInChI=1S/C11H10BrF2N3OS/c1-2-15-5-9-16-17-11(19-9)18-8-4-6(12)3-7(13)10(8)14/h3-4,15H,2,5H2,1H3
InChIKeyLUWMHNUHBCEYPQ-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.48
Rot. Bonds5

About N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 107101107) has the molecular formula C11H10BrF2N3OS and a molecular weight of 350.19 g/mol. Its IUPAC name is N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID107101107
Molecular FormulaC11H10BrF2N3OS
Molecular Weight350.19 g/mol
Exact Mass348.97
IUPAC NameN-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2cc(Br)cc(F)c2F)s1
InChIInChI=1S/C11H10BrF2N3OS/c1-2-15-5-9-16-17-11(19-9)18-8-4-6(12)3-7(13)10(8)14/h3-4,15H,2,5H2,1H3
InChIKeyLUWMHNUHBCEYPQ-UHFFFAOYSA-N
XLogP3.48
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 107101181
N-[[5-(2,4,5-trichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624780
N-[[3-(5-bromo-2,3-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 107101981
N-[[6-(5-bromo-2,3-difluorophenoxy)-5-chloro-3-pyridinyl]methyl]ethanamine
CID 107101217
N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624392
N-[[5-(3,5-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80619941
2-(5-bromo-2,3-difluorophenoxy)-4,5-dimethyl-1,3-thiazole
CID 107099338
N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623942
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623914
N-[[5-(4-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624212
N-[[5-(4-chloronaphthalen-1-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624735

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 107101107) is N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Oc2cc(Br)cc(F)c2F)s1.
What is the InChIKey of N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is LUWMHNUHBCEYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3OS/c1-2-15-5-9-16-17-11(19-9)18-8-4-6(12)3-7(13)10(8)14/h3-4,15H,2,5H2,1H3.
What are the key properties of N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 350.19 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromo-2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 107101107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).