N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H11BrF3N3S — CID 107306143

IUPACN-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN(CC1CC(Br)C1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11BrF3N3S/c1-16(4-5-2-6(10)3-5)8-14-7(15-17-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyFCYLVNRIJMISDL-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.17
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306143) has the molecular formula C9H11BrF3N3S and a molecular weight of 330.17 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306143
Molecular FormulaC9H11BrF3N3S
Molecular Weight330.17 g/mol
Exact Mass328.98
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCN(CC1CC(Br)C1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H11BrF3N3S/c1-16(4-5-2-6(10)3-5)8-14-7(15-17-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyFCYLVNRIJMISDL-UHFFFAOYSA-N
XLogP3.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306143) is N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CN(CC1CC(Br)C1)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is FCYLVNRIJMISDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3S/c1-16(4-5-2-6(10)3-5)8-14-7(15-17-8)9(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 330.17 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).