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

C10H8Cl2F3N3OS — CID 65475630

IUPAC5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)COCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C10H8Cl2F3N3OS/c11-5-3-6(12)8-9(18-20-17-8)7(5)16-1-2-19-4-10(13,14)15/h3,16H,1-2,4H2
InChIKeyRIQDWEHXYGAYMJ-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.99
Rot. Bonds5

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

5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475630) has the molecular formula C10H8Cl2F3N3OS and a molecular weight of 346.16 g/mol. Its IUPAC name is 5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65475630
Molecular FormulaC10H8Cl2F3N3OS
Molecular Weight346.16 g/mol
Exact Mass344.97
IUPAC Name5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)COCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C10H8Cl2F3N3OS/c11-5-3-6(12)8-9(18-20-17-8)7(5)16-1-2-19-4-10(13,14)15/h3,16H,1-2,4H2
InChIKeyRIQDWEHXYGAYMJ-UHFFFAOYSA-N
XLogP3.99
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.99
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-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 65475630) is 5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine is FC(F)(F)COCCNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is RIQDWEHXYGAYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2F3N3OS/c11-5-3-6(12)8-9(18-20-17-8)7(5)16-1-2-19-4-10(13,14)15/h3,16H,1-2,4H2.
What are the key properties of 5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 346.16 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).