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

C11H11ClF3N3OS — CID 65474095

IUPAC5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)COCCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H11ClF3N3OS/c12-7-2-3-8-10(18-20-17-8)9(7)16-4-1-5-19-6-11(13,14)15/h2-3,16H,1,4-6H2
InChIKeyRGBGCKAVNPNUCV-UHFFFAOYSA-N
MW325.74 g/mol
LogP3.73
Rot. Bonds6

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

5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65474095) has the molecular formula C11H11ClF3N3OS and a molecular weight of 325.74 g/mol. Its IUPAC name is 5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65474095
Molecular FormulaC11H11ClF3N3OS
Molecular Weight325.74 g/mol
Exact Mass325.03
IUPAC Name5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)COCCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C11H11ClF3N3OS/c12-7-2-3-8-10(18-20-17-8)9(7)16-4-1-5-19-6-11(13,14)15/h2-3,16H,1,4-6H2
InChIKeyRGBGCKAVNPNUCV-UHFFFAOYSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.74
LogP ≤ 53.73
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-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine (CID 65474095) is 5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine is FC(F)(F)COCCCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is RGBGCKAVNPNUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3OS/c12-7-2-3-8-10(18-20-17-8)9(7)16-4-1-5-19-6-11(13,14)15/h2-3,16H,1,4-6H2.
What are the key properties of 5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 325.74 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65474095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).