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

C8H11ClF3N3S — CID 114450309

IUPACN-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(CCCl)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11ClF3N3S/c1-5(2-3-9)4-13-7-15-14-6(16-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)
InChIKeyZGHKNTFGWHJTMH-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.23
Rot. Bonds5

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

N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450309) has the molecular formula C8H11ClF3N3S and a molecular weight of 273.71 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450309
Molecular FormulaC8H11ClF3N3S
Molecular Weight273.71 g/mol
Exact Mass273.03
IUPAC NameN-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCC(CCCl)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H11ClF3N3S/c1-5(2-3-9)4-13-7-15-14-6(16-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)
InChIKeyZGHKNTFGWHJTMH-UHFFFAOYSA-N
XLogP3.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450309) is N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CC(CCCl)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ZGHKNTFGWHJTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3S/c1-5(2-3-9)4-13-7-15-14-6(16-7)8(10,11)12/h5H,2-4H2,1H3,(H,13,15).
What are the key properties of N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(4-chloro-2-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 273.71 g/mol, XLogP of 3.23, 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-methylbutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).