N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C7H9BrF3N3S — CID 107306160

IUPACN-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(CBr)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9BrF3N3S/c1-4(3-8)14(2)6-12-5(13-15-6)7(9,10)11/h4H,3H2,1-2H3
InChIKeyKDALGTWICAYLNU-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.78
Rot. Bonds3

About N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306160) has the molecular formula C7H9BrF3N3S and a molecular weight of 304.14 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306160
Molecular FormulaC7H9BrF3N3S
Molecular Weight304.14 g/mol
Exact Mass302.97
IUPAC NameN-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(CBr)N(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H9BrF3N3S/c1-4(3-8)14(2)6-12-5(13-15-6)7(9,10)11/h4H,3H2,1-2H3
InChIKeyKDALGTWICAYLNU-UHFFFAOYSA-N
XLogP2.78
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306160) is N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(CBr)N(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is KDALGTWICAYLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3N3S/c1-4(3-8)14(2)6-12-5(13-15-6)7(9,10)11/h4H,3H2,1-2H3.
What are the key properties of N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 304.14 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).