N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

C9H13BrF3N3S — CID 107490322

IUPACN-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(N(CCBr)CC(F)(F)F)n1
InChIInChI=1S/C9H13BrF3N3S/c1-6(2)7-14-8(17-15-7)16(4-3-10)5-9(11,12)13/h6H,3-5H2,1-2H3
InChIKeyJRSWTTJMGICVGR-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.43
Rot. Bonds5

About N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107490322) has the molecular formula C9H13BrF3N3S and a molecular weight of 332.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107490322
Molecular FormulaC9H13BrF3N3S
Molecular Weight332.19 g/mol
Exact Mass331.00
IUPAC NameN-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(N(CCBr)CC(F)(F)F)n1
InChIInChI=1S/C9H13BrF3N3S/c1-6(2)7-14-8(17-15-7)16(4-3-10)5-9(11,12)13/h6H,3-5H2,1-2H3
InChIKeyJRSWTTJMGICVGR-UHFFFAOYSA-N
XLogP3.43
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.43
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

3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanenitrile
CID 107304503
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide
CID 107304623
3-[2-Methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
CID 107304627
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
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-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306123
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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (CID 107490322) is N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(N(CCBr)CC(F)(F)F)n1.
What is the InChIKey of N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is JRSWTTJMGICVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3S/c1-6(2)7-14-8(17-15-7)16(4-3-10)5-9(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 332.19 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107490322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).