N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C10H15BrF3N3OS — CID 114276341

IUPACN-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)N(CCOCCBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H15BrF3N3OS/c1-7(2)17(4-6-18-5-3-11)9-15-8(16-19-9)10(12,13)14/h7H,3-6H2,1-2H3
InChIKeyIJTVDFMOHMZFGF-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.18
Rot. Bonds7

About N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 114276341) has the molecular formula C10H15BrF3N3OS and a molecular weight of 362.22 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID114276341
Molecular FormulaC10H15BrF3N3OS
Molecular Weight362.22 g/mol
Exact Mass361.01
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)N(CCOCCBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H15BrF3N3OS/c1-7(2)17(4-6-18-5-3-11)9-15-8(16-19-9)10(12,13)14/h7H,3-6H2,1-2H3
InChIKeyIJTVDFMOHMZFGF-UHFFFAOYSA-N
XLogP3.18
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 75442119
3-[2-Methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304512
N-(1-ethoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304874
2-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107305659
Ethyl 2-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107305866
N-(2-bromoethyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306109
N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306135
2-(Bromomethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306144
2-(Bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306147
N-(2-bromoethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306162
3-(Bromomethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306186
6-(Bromomethyl)-2,2-dimethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306197

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 114276341) is N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(C)N(CCOCCBr)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is IJTVDFMOHMZFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3N3OS/c1-7(2)17(4-6-18-5-3-11)9-15-8(16-19-9)10(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 362.22 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 114276341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).