5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine

C10H9ClF3N3S — CID 113326361

IUPAC5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)CCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H9ClF3N3S/c11-6-2-3-7-9(17-18-16-7)8(6)15-5-1-4-10(12,13)14/h2-3,15H,1,4-5H2
InChIKeyMOMGXDIKZCDSKW-UHFFFAOYSA-N
MW295.72 g/mol
LogP4.10
Rot. Bonds4

About 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine

5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 113326361) has the molecular formula C10H9ClF3N3S and a molecular weight of 295.72 g/mol. Its IUPAC name is 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID113326361
Molecular FormulaC10H9ClF3N3S
Molecular Weight295.72 g/mol
Exact Mass295.02
IUPAC Name5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)CCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H9ClF3N3S/c11-6-2-3-7-9(17-18-16-7)8(6)15-5-1-4-10(12,13)14/h2-3,15H,1,4-5H2
InChIKeyMOMGXDIKZCDSKW-UHFFFAOYSA-N
XLogP4.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine (CID 113326361) is 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine is FC(F)(F)CCCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is MOMGXDIKZCDSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3S/c11-6-2-3-7-9(17-18-16-7)8(6)15-5-1-4-10(12,13)14/h2-3,15H,1,4-5H2.
What are the key properties of 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 295.72 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 113326361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).