N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H11ClF3N3S — CID 114450341

IUPACN-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CCl)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11ClF3N3S/c1-7(2,3-9)4-13-6-15-14-5(16-6)8(10,11)12/h3-4H2,1-2H3,(H,13,15)
InChIKeyXDWTZUDPVCXXRJ-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.23
Rot. Bonds4

About N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450341) has the molecular formula C8H11ClF3N3S and a molecular weight of 273.71 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450341
Molecular FormulaC8H11ClF3N3S
Molecular Weight273.71 g/mol
Exact Mass273.03
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CCl)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11ClF3N3S/c1-7(2,3-9)4-13-6-15-14-5(16-6)8(10,11)12/h3-4H2,1-2H3,(H,13,15)
InChIKeyXDWTZUDPVCXXRJ-UHFFFAOYSA-N
XLogP3.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chloro-2,2-dimethylpropyl)-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-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450341) is N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(C)(CCl)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is XDWTZUDPVCXXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3S/c1-7(2,3-9)4-13-6-15-14-5(16-6)8(10,11)12/h3-4H2,1-2H3,(H,13,15).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 273.71 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).