N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H11ClF3N3OS — CID 107306163

IUPACN-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCN(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3OS/c1-16-5-4-15(3-2-9)7-13-6(14-17-7)8(10,11)12/h2-5H2,1H3
InChIKeyACTVCRXAABZBNS-UHFFFAOYSA-N
MW289.71 g/mol
LogP2.25
Rot. Bonds6

About N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306163) has the molecular formula C8H11ClF3N3OS and a molecular weight of 289.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306163
Molecular FormulaC8H11ClF3N3OS
Molecular Weight289.71 g/mol
Exact Mass289.03
IUPAC NameN-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCN(CCCl)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3OS/c1-16-5-4-15(3-2-9)7-13-6(14-17-7)8(10,11)12/h2-5H2,1H3
InChIKeyACTVCRXAABZBNS-UHFFFAOYSA-N
XLogP2.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
N-(2-chloroethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306043
N-(2-chloroethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306046
N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306059
2-(Chloromethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306146
N-(2-bromoethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306162
3-(Chloromethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306187
2-(Chloromethyl)-6-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306215
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 107490143
N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 107490740
2-[2-Methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 113944089
N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 114268432

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306163) is N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is COCCN(CCCl)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is ACTVCRXAABZBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3OS/c1-16-5-4-15(3-2-9)7-13-6(14-17-7)8(10,11)12/h2-5H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 289.71 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).