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

C7H7BrF3N3OS — CID 107492588

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide
SMILESO=C(c1csnn1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C7H7BrF3N3OS/c8-1-2-14(4-7(9,10)11)6(15)5-3-16-13-12-5/h3H,1-2,4H2
InChIKeyBJLYXYGEQCFRNJ-UHFFFAOYSA-N
MW318.12 g/mol
LogP1.94
Rot. Bonds4

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

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide (PubChem CID 107492588) has the molecular formula C7H7BrF3N3OS and a molecular weight of 318.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide
PubChem CID107492588
Molecular FormulaC7H7BrF3N3OS
Molecular Weight318.12 g/mol
Exact Mass316.94
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide
SMILESO=C(c1csnn1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C7H7BrF3N3OS/c8-1-2-14(4-7(9,10)11)6(15)5-3-16-13-12-5/h3H,1-2,4H2
InChIKeyBJLYXYGEQCFRNJ-UHFFFAOYSA-N
XLogP1.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 51.94
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)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide (CID 107492588) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide is O=C(c1csnn1)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide?
The InChIKey is BJLYXYGEQCFRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N3OS/c8-1-2-14(4-7(9,10)11)6(15)5-3-16-13-12-5/h3H,1-2,4H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide has a molecular weight of 318.12 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 107492588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).