3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole

C6H3F8N3 — CID 58361877

IUPAC3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole
SMILESFCC(F)(F)C(F)(F)C(F)(F)c1nc(F)n[nH]1
InChIInChI=1S/C6H3F8N3/c7-1-4(9,10)6(13,14)5(11,12)2-15-3(8)17-16-2/h1H2,(H,15,16,17)
InChIKeyXRDMRFMGDLUIMF-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.28
Rot. Bonds4

About 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole

3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole (PubChem CID 58361877) has the molecular formula C6H3F8N3 and a molecular weight of 269.10 g/mol. Its IUPAC name is 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole
PubChem CID58361877
Molecular FormulaC6H3F8N3
Molecular Weight269.10 g/mol
Exact Mass269.02
IUPAC Name3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole
SMILESFCC(F)(F)C(F)(F)C(F)(F)c1nc(F)n[nH]1
InChIInChI=1S/C6H3F8N3/c7-1-4(9,10)6(13,14)5(11,12)2-15-3(8)17-16-2/h1H2,(H,15,16,17)
InChIKeyXRDMRFMGDLUIMF-UHFFFAOYSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole?
The IUPAC name of 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole (CID 58361877) is 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole is FCC(F)(F)C(F)(F)C(F)(F)c1nc(F)n[nH]1.
What is the InChIKey of 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole?
The InChIKey is XRDMRFMGDLUIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F8N3/c7-1-4(9,10)6(13,14)5(11,12)2-15-3(8)17-16-2/h1H2,(H,15,16,17).
What are the key properties of 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole?
3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole has a molecular weight of 269.10 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1,1,2,2,3,3,4-heptafluorobutyl)-1H-1,2,4-triazole is sourced from PubChem (CID 58361877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).