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

C15H9BrF3N3S — CID 59152524

IUPAC5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccccc3Br)s2)c1
InChIInChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-21-22-14(23-13)20-10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,20,22)
InChIKeyPHLISKLYEVIUNA-UHFFFAOYSA-N
MW400.22 g/mol
LogP5.73
Rot. Bonds3

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

5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 59152524) has the molecular formula C15H9BrF3N3S and a molecular weight of 400.22 g/mol. Its IUPAC name is 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID59152524
Molecular FormulaC15H9BrF3N3S
Molecular Weight400.22 g/mol
Exact Mass398.97
IUPAC Name5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccccc3Br)s2)c1
InChIInChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-21-22-14(23-13)20-10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,20,22)
InChIKeyPHLISKLYEVIUNA-UHFFFAOYSA-N
XLogP5.73
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (CID 59152524) is 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is FC(F)(F)c1cccc(Nc2nnc(-c3ccccc3Br)s2)c1.
What is the InChIKey of 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PHLISKLYEVIUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-21-22-14(23-13)20-10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,20,22).
What are the key properties of 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 400.22 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 59152524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).