N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

C7H9ClF3N3S — CID 107490740

IUPACN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(N(CCCl)CC(F)(F)F)n1
InChIInChI=1S/C7H9ClF3N3S/c1-5-12-6(15-13-5)14(3-2-8)4-7(9,10)11/h2-4H2,1H3
InChIKeyWCFFVQSJTWQMNS-UHFFFAOYSA-N
MW259.68 g/mol
LogP2.45
Rot. Bonds4

About N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107490740) has the molecular formula C7H9ClF3N3S and a molecular weight of 259.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107490740
Molecular FormulaC7H9ClF3N3S
Molecular Weight259.68 g/mol
Exact Mass259.02
IUPAC NameN-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1nsc(N(CCCl)CC(F)(F)F)n1
InChIInChI=1S/C7H9ClF3N3S/c1-5-12-6(15-13-5)14(3-2-8)4-7(9,10)11/h2-4H2,1H3
InChIKeyWCFFVQSJTWQMNS-UHFFFAOYSA-N
XLogP2.45
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 52.45
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

CID 18984635
CID 18984635
CID 174963258
CID 174963258
CID 83959824
CID 83959824
CID 107306035
CID 107306035
CID 107306036
CID 107306036
CID 107306039
CID 107306039
CID 107306042
CID 107306042
CID 107306043
CID 107306043
CID 107306046
CID 107306046
CID 107306047
CID 107306047
CID 107306048
CID 107306048
CID 107306051
CID 107306051

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (CID 107490740) is N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is Cc1nsc(N(CCCl)CC(F)(F)F)n1.
What is the InChIKey of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is WCFFVQSJTWQMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3S/c1-5-12-6(15-13-5)14(3-2-8)4-7(9,10)11/h2-4H2,1H3.
What are the key properties of N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 259.68 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107490740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).