2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine

C9H5Cl2F3N4S — CID 19932779

IUPAC2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine
SMILESNc1cc(Cl)c(Nc2nnc(C(F)(F)F)s2)c(Cl)c1
InChIInChI=1S/C9H5Cl2F3N4S/c10-4-1-3(15)2-5(11)6(4)16-8-18-17-7(19-8)9(12,13)14/h1-2H,15H2,(H,16,18)
InChIKeyFKNQJENKNVRMKE-UHFFFAOYSA-N
MW329.13 g/mol
LogP4.19
Rot. Bonds2

About 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine

2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine (PubChem CID 19932779) has the molecular formula C9H5Cl2F3N4S and a molecular weight of 329.13 g/mol. Its IUPAC name is 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine
PubChem CID19932779
Molecular FormulaC9H5Cl2F3N4S
Molecular Weight329.13 g/mol
Exact Mass327.96
IUPAC Name2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine
SMILESNc1cc(Cl)c(Nc2nnc(C(F)(F)F)s2)c(Cl)c1
InChIInChI=1S/C9H5Cl2F3N4S/c10-4-1-3(15)2-5(11)6(4)16-8-18-17-7(19-8)9(12,13)14/h1-2H,15H2,(H,16,18)
InChIKeyFKNQJENKNVRMKE-UHFFFAOYSA-N
XLogP4.19
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine (CID 19932779) is 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine is Nc1cc(Cl)c(Nc2nnc(C(F)(F)F)s2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine?
The InChIKey is FKNQJENKNVRMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3N4S/c10-4-1-3(15)2-5(11)6(4)16-8-18-17-7(19-8)9(12,13)14/h1-2H,15H2,(H,16,18).
What are the key properties of 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine?
2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine has a molecular weight of 329.13 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 19932779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).