2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole

C9H4F7N3S — CID 2804408

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nnc(-n2cccc2)s1
InChIInChI=1S/C9H4F7N3S/c10-7(11,8(12,13)9(14,15)16)5-17-18-6(20-5)19-3-1-2-4-19/h1-4H
InChIKeyMPPOZFQUKRLKBH-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.62
Rot. Bonds3

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole

2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole (PubChem CID 2804408) has the molecular formula C9H4F7N3S and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole
PubChem CID2804408
Molecular FormulaC9H4F7N3S
Molecular Weight319.21 g/mol
Exact Mass319.00
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nnc(-n2cccc2)s1
InChIInChI=1S/C9H4F7N3S/c10-7(11,8(12,13)9(14,15)16)5-17-18-6(20-5)19-3-1-2-4-19/h1-4H
InChIKeyMPPOZFQUKRLKBH-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole (CID 2804408) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole is FC(F)(F)C(F)(F)C(F)(F)c1nnc(-n2cccc2)s1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole?
The InChIKey is MPPOZFQUKRLKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F7N3S/c10-7(11,8(12,13)9(14,15)16)5-17-18-6(20-5)19-3-1-2-4-19/h1-4H.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole has a molecular weight of 319.21 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-5-pyrrol-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 2804408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).