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

C9H4BrF4N3S — CID 64622843

IUPAC5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Nc2nnc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C9H4BrF4N3S/c10-7-16-17-8(18-7)15-4-1-2-6(11)5(3-4)9(12,13)14/h1-3H,(H,15,17)
InChIKeyNHPQGLSDIVGFAC-UHFFFAOYSA-N
MW342.12 g/mol
LogP4.20
Rot. Bonds2

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

5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 64622843) has the molecular formula C9H4BrF4N3S and a molecular weight of 342.12 g/mol. Its IUPAC name is 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID64622843
Molecular FormulaC9H4BrF4N3S
Molecular Weight342.12 g/mol
Exact Mass340.92
IUPAC Name5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(Nc2nnc(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C9H4BrF4N3S/c10-7-16-17-8(18-7)15-4-1-2-6(11)5(3-4)9(12,13)14/h1-3H,(H,15,17)
InChIKeyNHPQGLSDIVGFAC-UHFFFAOYSA-N
XLogP4.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (CID 64622843) is 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(Nc2nnc(Br)s2)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NHPQGLSDIVGFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF4N3S/c10-7-16-17-8(18-7)15-4-1-2-6(11)5(3-4)9(12,13)14/h1-3H,(H,15,17).
What are the key properties of 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 342.12 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64622843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).