4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole

C9H12F5N3 — CID 87806104

IUPAC4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
SMILESCC(C)(C)Cc1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5N3/c1-7(2,3)4-5-6(16-17-15-5)8(10,11)9(12,13)14/h4H2,1-3H3,(H,15,16,17)
InChIKeyCUEHBEIXQJAQBG-UHFFFAOYSA-N
MW257.21 g/mol
LogP3.05
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole

4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole (PubChem CID 87806104) has the molecular formula C9H12F5N3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
PubChem CID87806104
Molecular FormulaC9H12F5N3
Molecular Weight257.21 g/mol
Exact Mass257.10
IUPAC Name4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole
SMILESCC(C)(C)Cc1n[nH]nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5N3/c1-7(2,3)4-5-6(16-17-15-5)8(10,11)9(12,13)14/h4H2,1-3H3,(H,15,16,17)
InChIKeyCUEHBEIXQJAQBG-UHFFFAOYSA-N
XLogP3.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.05
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 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The IUPAC name of 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole (CID 87806104) is 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The canonical SMILES for 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole is CC(C)(C)Cc1n[nH]nc1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
The InChIKey is CUEHBEIXQJAQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5N3/c1-7(2,3)4-5-6(16-17-15-5)8(10,11)9(12,13)14/h4H2,1-3H3,(H,15,16,17).
What are the key properties of 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole?
4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole has a molecular weight of 257.21 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-2H-triazole is sourced from PubChem (CID 87806104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).