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

C8H11ClF3N3S — CID 107306179

IUPACN-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Cl)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3S/c1-5(9)3-4-15(2)7-13-6(14-16-7)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyYQXGVYNGVGBDDL-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.01
Rot. Bonds4

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

N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306179) has the molecular formula C8H11ClF3N3S and a molecular weight of 273.71 g/mol. Its IUPAC name is N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306179
Molecular FormulaC8H11ClF3N3S
Molecular Weight273.71 g/mol
Exact Mass273.03
IUPAC NameN-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Cl)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3S/c1-5(9)3-4-15(2)7-13-6(14-16-7)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyYQXGVYNGVGBDDL-UHFFFAOYSA-N
XLogP3.01
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.01
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-(4-chloropentyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106124620
N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106141517
5-(4-Chloropiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306034
N-(3-chloropropyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306035
N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306036
N-(2-chloroethyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306039
N-(2-chloroethyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306043
5-(3-Chloropiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306044
N-(2-chloroethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306046
N-(2-chloroethyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306047
N-(2-chloropropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306048
N-(2-chloroethyl)-N-cyclopropyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306051

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306179) is N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(Cl)CCN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is YQXGVYNGVGBDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3S/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-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 273.71 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).