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

C8H9BrF3N3S — CID 107306112

IUPACN-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(N(CCBr)C2CC2)n1
InChIInChI=1S/C8H9BrF3N3S/c9-3-4-15(5-1-2-5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2
InChIKeyKBZRRLPWYRFDEZ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.92
Rot. Bonds4

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

N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306112) has the molecular formula C8H9BrF3N3S and a molecular weight of 316.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306112
Molecular FormulaC8H9BrF3N3S
Molecular Weight316.15 g/mol
Exact Mass314.97
IUPAC NameN-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(N(CCBr)C2CC2)n1
InChIInChI=1S/C8H9BrF3N3S/c9-3-4-15(5-1-2-5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2
InChIKeyKBZRRLPWYRFDEZ-UHFFFAOYSA-N
XLogP2.92
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.92
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'-cyclopropyl-N'-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]propane-1,3-diamine
CID 107304463
3-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304507
N-(2-chloroethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306051
5-[2-(2-Bromoethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306108
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
5-[4-(2-Bromoethyl)-1,4-diazepan-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306111
5-[2-(Bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306114
N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306118
N-(2-bromoethyl)-N-cyclohexyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306120
N-(2-bromoethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306121
5-[2-(Bromomethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306122

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306112) is N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(N(CCBr)C2CC2)n1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KBZRRLPWYRFDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3S/c9-3-4-15(5-1-2-5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2.
What are the key properties of N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 316.15 g/mol, XLogP of 2.92, 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-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).