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

C9H13ClF3N3S — CID 106141517

IUPACN-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(CCCl)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13ClF3N3S/c1-8(2,3-4-10)5-14-7-15-6(16-17-7)9(11,12)13/h3-5H2,1-2H3,(H,14,15,16)
InChIKeyBMQKSUGKNOSUFT-UHFFFAOYSA-N
MW287.74 g/mol
LogP3.62
Rot. Bonds5

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

N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106141517) has the molecular formula C9H13ClF3N3S and a molecular weight of 287.74 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106141517
Molecular FormulaC9H13ClF3N3S
Molecular Weight287.74 g/mol
Exact Mass287.05
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)(CCCl)CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H13ClF3N3S/c1-8(2,3-4-10)5-14-7-15-6(16-17-7)9(11,12)13/h3-5H2,1-2H3,(H,14,15,16)
InChIKeyBMQKSUGKNOSUFT-UHFFFAOYSA-N
XLogP3.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106141517) is N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is CC(C)(CCCl)CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is BMQKSUGKNOSUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3S/c1-8(2,3-4-10)5-14-7-15-6(16-17-7)9(11,12)13/h3-5H2,1-2H3,(H,14,15,16).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 287.74 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106141517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).