N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine

C8H12BrF2N3S — CID 107489641

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(CCBr)CC(F)F)n1
InChIInChI=1S/C8H12BrF2N3S/c1-2-7-12-8(15-13-7)14(4-3-9)5-6(10)11/h6H,2-5H2,1H3
InChIKeyHFQQZYMCNUVKAS-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.57
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 107489641) has the molecular formula C8H12BrF2N3S and a molecular weight of 300.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID107489641
Molecular FormulaC8H12BrF2N3S
Molecular Weight300.17 g/mol
Exact Mass298.99
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(CCBr)CC(F)F)n1
InChIInChI=1S/C8H12BrF2N3S/c1-2-7-12-8(15-13-7)14(4-3-9)5-6(10)11/h6H,2-5H2,1H3
InChIKeyHFQQZYMCNUVKAS-UHFFFAOYSA-N
XLogP2.57
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.57
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)-3-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine (CID 107489641) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine is CCc1nsc(N(CCBr)CC(F)F)n1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is HFQQZYMCNUVKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF2N3S/c1-2-7-12-8(15-13-7)14(4-3-9)5-6(10)11/h6H,2-5H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 300.17 g/mol, XLogP of 2.57, 6 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)-3-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107489641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).