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

C8H11BrF3N3S — CID 107306178

IUPACN-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Br)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11BrF3N3S/c1-5(9)3-4-15(2)7-13-6(14-16-7)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyRBBMNWJTHLARMP-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.17
Rot. Bonds4

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

N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306178) has the molecular formula C8H11BrF3N3S and a molecular weight of 318.16 g/mol. Its IUPAC name is N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306178
Molecular FormulaC8H11BrF3N3S
Molecular Weight318.16 g/mol
Exact Mass316.98
IUPAC NameN-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Br)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11BrF3N3S/c1-5(9)3-4-15(2)7-13-6(14-16-7)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyRBBMNWJTHLARMP-UHFFFAOYSA-N
XLogP3.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
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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Related Compounds

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-[2-(Bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306114
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-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
N-(2-bromoethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306123
5-(3-Bromopiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306124
N-(2-bromoethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306128

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306178) is N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(Br)CCN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RBBMNWJTHLARMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3N3S/c1-5(9)3-4-15(2)7-13-6(14-16-7)8(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 318.16 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).