N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide

C8H9ClF3N3OS — CID 107492210

IUPACN-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C8H9ClF3N3OS/c1-5-6(17-14-13-5)7(16)15(3-2-9)4-8(10,11)12/h2-4H2,1H3
InChIKeyXCOHAAMNUWUFIN-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.09
Rot. Bonds4

About N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide

N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (PubChem CID 107492210) has the molecular formula C8H9ClF3N3OS and a molecular weight of 287.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
PubChem CID107492210
Molecular FormulaC8H9ClF3N3OS
Molecular Weight287.69 g/mol
Exact Mass287.01
IUPAC NameN-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(CCCl)CC(F)(F)F
InChIInChI=1S/C8H9ClF3N3OS/c1-5-6(17-14-13-5)7(16)15(3-2-9)4-8(10,11)12/h2-4H2,1H3
InChIKeyXCOHAAMNUWUFIN-UHFFFAOYSA-N
XLogP2.09
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.09
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-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (CID 107492210) is N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is Cc1nnsc1C(=O)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The InChIKey is XCOHAAMNUWUFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3OS/c1-5-6(17-14-13-5)7(16)15(3-2-9)4-8(10,11)12/h2-4H2,1H3.
What are the key properties of N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide has a molecular weight of 287.69 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 107492210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).