N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C10H15ClF3N3S — CID 114164368

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(CC)(CCl)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H15ClF3N3S/c1-3-9(4-2,5-11)6-15-8-17-16-7(18-8)10(12,13)14/h3-6H2,1-2H3,(H,15,17)
InChIKeyDMJFIQIKPAYEBZ-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.01
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114164368) has the molecular formula C10H15ClF3N3S and a molecular weight of 301.77 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114164368
Molecular FormulaC10H15ClF3N3S
Molecular Weight301.77 g/mol
Exact Mass301.06
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(CC)(CCl)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H15ClF3N3S/c1-3-9(4-2,5-11)6-15-8-17-16-7(18-8)10(12,13)14/h3-6H2,1-2H3,(H,15,17)
InChIKeyDMJFIQIKPAYEBZ-UHFFFAOYSA-N
XLogP4.01
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(chloromethyl)-2-ethylbutyl]-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-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114164368) is N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCC(CC)(CCl)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is DMJFIQIKPAYEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N3S/c1-3-9(4-2,5-11)6-15-8-17-16-7(18-8)10(12,13)14/h3-6H2,1-2H3,(H,15,17).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 301.77 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114164368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).