N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C9H11ClF3N3S — CID 114450289

IUPACN-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NC2(CCl)CCCC2)s1
InChIInChI=1S/C9H11ClF3N3S/c10-5-8(3-1-2-4-8)14-7-16-15-6(17-7)9(11,12)13/h1-5H2,(H,14,16)
InChIKeyUHRNBNRWLRNZBW-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.52
Rot. Bonds3

About N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450289) has the molecular formula C9H11ClF3N3S and a molecular weight of 285.72 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450289
Molecular FormulaC9H11ClF3N3S
Molecular Weight285.72 g/mol
Exact Mass285.03
IUPAC NameN-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NC2(CCl)CCCC2)s1
InChIInChI=1S/C9H11ClF3N3S/c10-5-8(3-1-2-4-8)14-7-16-15-6(17-7)9(11,12)13/h1-5H2,(H,14,16)
InChIKeyUHRNBNRWLRNZBW-UHFFFAOYSA-N
XLogP3.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 53.52
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-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450289) is N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NC2(CCl)CCCC2)s1.
What is the InChIKey of N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is UHRNBNRWLRNZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3S/c10-5-8(3-1-2-4-8)14-7-16-15-6(17-7)9(11,12)13/h1-5H2,(H,14,16).
What are the key properties of N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 285.72 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).