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

C7H8BrF2N3OS — CID 107491824

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide
SMILESO=C(c1csnn1)N(CCBr)CC(F)F
InChIInChI=1S/C7H8BrF2N3OS/c8-1-2-13(3-6(9)10)7(14)5-4-15-12-11-5/h4,6H,1-3H2
InChIKeyYQRSOMVXYGVOOX-UHFFFAOYSA-N
MW300.13 g/mol
LogP1.64
Rot. Bonds5

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

N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide (PubChem CID 107491824) has the molecular formula C7H8BrF2N3OS and a molecular weight of 300.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide
PubChem CID107491824
Molecular FormulaC7H8BrF2N3OS
Molecular Weight300.13 g/mol
Exact Mass298.95
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide
SMILESO=C(c1csnn1)N(CCBr)CC(F)F
InChIInChI=1S/C7H8BrF2N3OS/c8-1-2-13(3-6(9)10)7(14)5-4-15-12-11-5/h4,6H,1-3H2
InChIKeyYQRSOMVXYGVOOX-UHFFFAOYSA-N
XLogP1.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 51.64
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-difluoroethyl)thiadiazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide (CID 107491824) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide is O=C(c1csnn1)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide?
The InChIKey is YQRSOMVXYGVOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF2N3OS/c8-1-2-13(3-6(9)10)7(14)5-4-15-12-11-5/h4,6H,1-3H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiadiazole-4-carboxamide has a molecular weight of 300.13 g/mol, XLogP of 1.64, 5 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-difluoroethyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 107491824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).