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

C7H9ClF3N3S — CID 106845086

IUPACN-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCCCCl)s1
InChIInChI=1S/C7H9ClF3N3S/c8-3-1-2-4-12-6-14-13-5(15-6)7(9,10)11/h1-4H2,(H,12,14)
InChIKeyLRQWRIRPXSBTHE-UHFFFAOYSA-N
MW259.68 g/mol
LogP2.99
Rot. Bonds5

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

N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106845086) has the molecular formula C7H9ClF3N3S and a molecular weight of 259.68 g/mol. Its IUPAC name is N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID106845086
Molecular FormulaC7H9ClF3N3S
Molecular Weight259.68 g/mol
Exact Mass259.02
IUPAC NameN-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCCCCl)s1
InChIInChI=1S/C7H9ClF3N3S/c8-3-1-2-4-12-6-14-13-5(15-6)7(9,10)11/h1-4H2,(H,12,14)
InChIKeyLRQWRIRPXSBTHE-UHFFFAOYSA-N
XLogP2.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 106845086) is N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCCCCCl)s1.
What is the InChIKey of N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LRQWRIRPXSBTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3S/c8-3-1-2-4-12-6-14-13-5(15-6)7(9,10)11/h1-4H2,(H,12,14).
What are the key properties of N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 259.68 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106845086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).