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

C8H11ClF3N3S — CID 107320699

IUPACN-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCCCCCl)s1
InChIInChI=1S/C8H11ClF3N3S/c9-4-2-1-3-5-13-7-15-14-6(16-7)8(10,11)12/h1-5H2,(H,13,15)
InChIKeyWEOHRRVOXBSLMY-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.38
Rot. Bonds6

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

N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 107320699) has the molecular formula C8H11ClF3N3S and a molecular weight of 273.71 g/mol. Its IUPAC name is N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID107320699
Molecular FormulaC8H11ClF3N3S
Molecular Weight273.71 g/mol
Exact Mass273.03
IUPAC NameN-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCCCCCCl)s1
InChIInChI=1S/C8H11ClF3N3S/c9-4-2-1-3-5-13-7-15-14-6(16-7)8(10,11)12/h1-5H2,(H,13,15)
InChIKeyWEOHRRVOXBSLMY-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.38
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-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 107320699) is N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCCCCCCl)s1.
What is the InChIKey of N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WEOHRRVOXBSLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3S/c9-4-2-1-3-5-13-7-15-14-6(16-7)8(10,11)12/h1-5H2,(H,13,15).
What are the key properties of N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 273.71 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107320699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).