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

C8H9BrF3N3OS — CID 107492592

IUPACN-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C8H9BrF3N3OS/c1-5-6(17-14-13-5)7(16)15(3-2-9)4-8(10,11)12/h2-4H2,1H3
InChIKeyYAPQIBZHDCAUDR-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.25
Rot. Bonds4

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

N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (PubChem CID 107492592) has the molecular formula C8H9BrF3N3OS and a molecular weight of 332.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
PubChem CID107492592
Molecular FormulaC8H9BrF3N3OS
Molecular Weight332.15 g/mol
Exact Mass330.96
IUPAC NameN-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N(CCBr)CC(F)(F)F
InChIInChI=1S/C8H9BrF3N3OS/c1-5-6(17-14-13-5)7(16)15(3-2-9)4-8(10,11)12/h2-4H2,1H3
InChIKeyYAPQIBZHDCAUDR-UHFFFAOYSA-N
XLogP2.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.25
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-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide (CID 107492592) is N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is Cc1nnsc1C(=O)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
The InChIKey is YAPQIBZHDCAUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3OS/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-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide?
N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide has a molecular weight of 332.15 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 107492592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).