2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C7H7ClF3N3S — CID 114450271

IUPAC2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCC(Cl)C2)s1
InChIInChI=1S/C7H7ClF3N3S/c8-4-1-2-14(3-4)6-13-12-5(15-6)7(9,10)11/h4H,1-3H2
InChIKeyNQTFLKJDQFNPDM-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.37
Rot. Bonds1

About 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 114450271) has the molecular formula C7H7ClF3N3S and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID114450271
Molecular FormulaC7H7ClF3N3S
Molecular Weight257.67 g/mol
Exact Mass257.00
IUPAC Name2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCC(Cl)C2)s1
InChIInChI=1S/C7H7ClF3N3S/c8-4-1-2-14(3-4)6-13-12-5(15-6)7(9,10)11/h4H,1-3H2
InChIKeyNQTFLKJDQFNPDM-UHFFFAOYSA-N
XLogP2.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.37
H-Bond Donors ≤ 50
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 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 114450271) is 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCC(Cl)C2)s1.
What is the InChIKey of 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is NQTFLKJDQFNPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3S/c8-4-1-2-14(3-4)6-13-12-5(15-6)7(9,10)11/h4H,1-3H2.
What are the key properties of 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 257.67 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 114450271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).