5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine

C11H10Cl2F3N3OS — CID 65475055

IUPAC5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)COCCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C11H10Cl2F3N3OS/c12-6-4-7(13)9-10(19-21-18-9)8(6)17-2-1-3-20-5-11(14,15)16/h4,17H,1-3,5H2
InChIKeyWXKKZCWYANCMPS-UHFFFAOYSA-N
MW360.19 g/mol
LogP4.38
Rot. Bonds6

About 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475055) has the molecular formula C11H10Cl2F3N3OS and a molecular weight of 360.19 g/mol. Its IUPAC name is 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65475055
Molecular FormulaC11H10Cl2F3N3OS
Molecular Weight360.19 g/mol
Exact Mass358.99
IUPAC Name5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)COCCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C11H10Cl2F3N3OS/c12-6-4-7(13)9-10(19-21-18-9)8(6)17-2-1-3-20-5-11(14,15)16/h4,17H,1-3,5H2
InChIKeyWXKKZCWYANCMPS-UHFFFAOYSA-N
XLogP4.38
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine (CID 65475055) is 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine is FC(F)(F)COCCCNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is WXKKZCWYANCMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F3N3OS/c12-6-4-7(13)9-10(19-21-18-9)8(6)17-2-1-3-20-5-11(14,15)16/h4,17H,1-3,5H2.
What are the key properties of 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 360.19 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).