N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C7H8Cl2F3N3S — CID 114450343

IUPACN-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(CCl)(CCl)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H8Cl2F3N3S/c1-6(2-8,3-9)13-5-15-14-4(16-5)7(10,11)12/h2-3H2,1H3,(H,13,15)
InChIKeyAFGAERXBJDHOEZ-UHFFFAOYSA-N
MW294.13 g/mol
LogP3.21
Rot. Bonds4

About N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450343) has the molecular formula C7H8Cl2F3N3S and a molecular weight of 294.13 g/mol. Its IUPAC name is N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450343
Molecular FormulaC7H8Cl2F3N3S
Molecular Weight294.13 g/mol
Exact Mass292.98
IUPAC NameN-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(CCl)(CCl)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H8Cl2F3N3S/c1-6(2-8,3-9)13-5-15-14-4(16-5)7(10,11)12/h2-3H2,1H3,(H,13,15)
InChIKeyAFGAERXBJDHOEZ-UHFFFAOYSA-N
XLogP3.21
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine 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 N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450343) is N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(CCl)(CCl)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AFGAERXBJDHOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2F3N3S/c1-6(2-8,3-9)13-5-15-14-4(16-5)7(10,11)12/h2-3H2,1H3,(H,13,15).
What are the key properties of N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 294.13 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dichloro-2-methylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).