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

C7H9ClF3N3S — CID 114450279

IUPACN-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(CCl)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9ClF3N3S/c1-2-4(3-8)12-6-14-13-5(15-6)7(9,10)11/h4H,2-3H2,1H3,(H,12,14)
InChIKeyVGUNXUZYXQNOOD-UHFFFAOYSA-N
MW259.68 g/mol
LogP2.99
Rot. Bonds4

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

N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450279) has the molecular formula C7H9ClF3N3S and a molecular weight of 259.68 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450279
Molecular FormulaC7H9ClF3N3S
Molecular Weight259.68 g/mol
Exact Mass259.02
IUPAC NameN-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(CCl)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H9ClF3N3S/c1-2-4(3-8)12-6-14-13-5(15-6)7(9,10)11/h4H,2-3H2,1H3,(H,12,14)
InChIKeyVGUNXUZYXQNOOD-UHFFFAOYSA-N
XLogP2.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.68
LogP ≤ 52.99
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-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450279) is N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCC(CCl)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VGUNXUZYXQNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3S/c1-2-4(3-8)12-6-14-13-5(15-6)7(9,10)11/h4H,2-3H2,1H3,(H,12,14).
What are the key properties of N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 259.68 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).