4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole

C8H7F8N3 — CID 87804250

IUPAC4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole
SMILESCCCn1nnc(C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C8H7F8N3/c1-2-3-19-5(7(11,12)13)4(17-18-19)6(9,10)8(14,15)16/h2-3H2,1H3
InChIKeyLKWNJWJEVBALRR-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.36
Rot. Bonds3

About 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole

4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole (PubChem CID 87804250) has the molecular formula C8H7F8N3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole
PubChem CID87804250
Molecular FormulaC8H7F8N3
Molecular Weight297.15 g/mol
Exact Mass297.05
IUPAC Name4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole
SMILESCCCn1nnc(C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C8H7F8N3/c1-2-3-19-5(7(11,12)13)4(17-18-19)6(9,10)8(14,15)16/h2-3H2,1H3
InChIKeyLKWNJWJEVBALRR-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole?
The IUPAC name of 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole (CID 87804250) is 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole?
The canonical SMILES for 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole is CCCn1nnc(C(F)(F)C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole?
The InChIKey is LKWNJWJEVBALRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F8N3/c1-2-3-19-5(7(11,12)13)4(17-18-19)6(9,10)8(14,15)16/h2-3H2,1H3.
What are the key properties of 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole?
4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole has a molecular weight of 297.15 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,2-pentafluoroethyl)-1-propyl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 87804250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).