2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C11H7F6N3O2S — CID 158283762

IUPAC2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESNCc1ccc2nsnc2c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7N3S.C4F6O2/c8-4-5-1-2-6-7(3-5)10-11-9-6;5-3(6,7)1(11)2(12)4(8,9)10/h1-3H,4,8H2;
InChIKeyGKNCAGAJOLSGHK-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.40
Rot. Bonds2

About 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158283762) has the molecular formula C11H7F6N3O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID158283762
Molecular FormulaC11H7F6N3O2S
Molecular Weight359.25 g/mol
Exact Mass359.02
IUPAC Name2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESNCc1ccc2nsnc2c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7N3S.C4F6O2/c8-4-5-1-2-6-7(3-5)10-11-9-6;5-3(6,7)1(11)2(12)4(8,9)10/h1-3H,4,8H2;
InChIKeyGKNCAGAJOLSGHK-UHFFFAOYSA-N
XLogP2.40
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158283762) is 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is NCc1ccc2nsnc2c1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is GKNCAGAJOLSGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S.C4F6O2/c8-4-5-1-2-6-7(3-5)10-11-9-6;5-3(6,7)1(11)2(12)4(8,9)10/h1-3H,4,8H2;.
What are the key properties of 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 359.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-ylmethanamine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158283762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).