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

C7H10BrF2N3S — CID 107489472

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(N(CCBr)CC(F)F)s1
InChIInChI=1S/C7H10BrF2N3S/c1-5-11-12-7(14-5)13(3-2-8)4-6(9)10/h6H,2-4H2,1H3
InChIKeyFDSGDMFIMXLGMS-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.31
Rot. Bonds5

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

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 107489472) has the molecular formula C7H10BrF2N3S and a molecular weight of 286.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID107489472
Molecular FormulaC7H10BrF2N3S
Molecular Weight286.15 g/mol
Exact Mass284.97
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(N(CCBr)CC(F)F)s1
InChIInChI=1S/C7H10BrF2N3S/c1-5-11-12-7(14-5)13(3-2-8)4-6(9)10/h6H,2-4H2,1H3
InChIKeyFDSGDMFIMXLGMS-UHFFFAOYSA-N
XLogP2.31
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-butyl-5-methyl-1,3,4-thiadiazol-2-amine
CID 80669751
N-(2-bromoethyl)-5-methyl-N-pentan-3-yl-1,3,4-thiadiazol-2-amine
CID 80680312
2-[ethyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 65208612
N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494235
3-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-methylpyridin-2-amine
CID 107489338
2-methyl-3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanethioamide
CID 65209035
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-fluoropyridin-2-amine
CID 107489652
2,2-dimethyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-propylpropane-1,3-diamine
CID 79661792
N-(2-bromoethyl)-N-(2,2-difluoroethyl)butan-2-amine
CID 107487764
methyl 2-methyl-3-[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 65208279
N-(2-bromoethyl)-2,2-difluoro-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 107487611
N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine
CID 79098164

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine (CID 107489472) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(N(CCBr)CC(F)F)s1.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is FDSGDMFIMXLGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrF2N3S/c1-5-11-12-7(14-5)13(3-2-8)4-6(9)10/h6H,2-4H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 286.15 g/mol, XLogP of 2.31, 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)-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107489472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).