N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C7H9BrF3N3S — CID 107306123

IUPACN-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCN(CCBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9BrF3N3S/c1-2-14(4-3-8)6-12-5(13-15-6)7(9,10)11/h2-4H2,1H3
InChIKeyVMZZNBHZJUFFIE-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.78
Rot. Bonds4

About N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306123) has the molecular formula C7H9BrF3N3S and a molecular weight of 304.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306123
Molecular FormulaC7H9BrF3N3S
Molecular Weight304.14 g/mol
Exact Mass302.97
IUPAC NameN-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCCN(CCBr)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9BrF3N3S/c1-2-14(4-3-8)6-12-5(13-15-6)7(9,10)11/h2-4H2,1H3
InChIKeyVMZZNBHZJUFFIE-UHFFFAOYSA-N
XLogP2.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-[5-(trifluoromethyl)-1,2,4-thiadiazol-3-yl]methanamine
CID 83959824
N-(2-chloroethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306043
N-(2-bromoethyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306109
N-(2-bromopropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306110
N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306112
5-(3-Bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306116
N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306118
N-(2-bromoethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306121
N-(2-bromoethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306128
N-(3-bromopropyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306133
N-(2-bromoethyl)-N-pentan-3-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306137
N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306160

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306123) is N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CCN(CCBr)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is VMZZNBHZJUFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3N3S/c1-2-14(4-3-8)6-12-5(13-15-6)7(9,10)11/h2-4H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 304.14 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).