5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine

C10H7BrF3N3S — CID 64624741

IUPAC5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1ccccc1CNc1nnc(Br)s1
InChIInChI=1S/C10H7BrF3N3S/c11-8-16-17-9(18-8)15-5-6-3-1-2-4-7(6)10(12,13)14/h1-4H,5H2,(H,15,17)
InChIKeyBRESBQHTSANWPS-UHFFFAOYSA-N
MW338.15 g/mol
LogP3.93
Rot. Bonds3

About 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine

5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 64624741) has the molecular formula C10H7BrF3N3S and a molecular weight of 338.15 g/mol. Its IUPAC name is 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
PubChem CID64624741
Molecular FormulaC10H7BrF3N3S
Molecular Weight338.15 g/mol
Exact Mass336.95
IUPAC Name5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1ccccc1CNc1nnc(Br)s1
InChIInChI=1S/C10H7BrF3N3S/c11-8-16-17-9(18-8)15-5-6-3-1-2-4-7(6)10(12,13)14/h1-4H,5H2,(H,15,17)
InChIKeyBRESBQHTSANWPS-UHFFFAOYSA-N
XLogP3.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine (CID 64624741) is 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1ccccc1CNc1nnc(Br)s1.
What is the InChIKey of 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BRESBQHTSANWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3S/c11-8-16-17-9(18-8)15-5-6-3-1-2-4-7(6)10(12,13)14/h1-4H,5H2,(H,15,17).
What are the key properties of 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine?
5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 338.15 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64624741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).