4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole

C10H13F4N3 — CID 166500018

IUPAC4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole
SMILESCC(C)c1cn(CC2CC(F)(F)C2(F)F)nn1
InChIInChI=1S/C10H13F4N3/c1-6(2)8-5-17(16-15-8)4-7-3-9(11,12)10(7,13)14/h5-7H,3-4H2,1-2H3
InChIKeyWNRKDPWLXCVHRE-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.69
Rot. Bonds3

About 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole

4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole (PubChem CID 166500018) has the molecular formula C10H13F4N3 and a molecular weight of 251.23 g/mol. Its IUPAC name is 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole.

Molecular Properties

Compound Name4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole
PubChem CID166500018
Molecular FormulaC10H13F4N3
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole
SMILESCC(C)c1cn(CC2CC(F)(F)C2(F)F)nn1
InChIInChI=1S/C10H13F4N3/c1-6(2)8-5-17(16-15-8)4-7-3-9(11,12)10(7,13)14/h5-7H,3-4H2,1-2H3
InChIKeyWNRKDPWLXCVHRE-UHFFFAOYSA-N
XLogP2.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.69
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-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole?
The IUPAC name of 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole (CID 166500018) is 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole.
What is the SMILES notation for 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole?
The canonical SMILES for 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole is CC(C)c1cn(CC2CC(F)(F)C2(F)F)nn1.
What is the InChIKey of 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole?
The InChIKey is WNRKDPWLXCVHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F4N3/c1-6(2)8-5-17(16-15-8)4-7-3-9(11,12)10(7,13)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole?
4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole has a molecular weight of 251.23 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole is sourced from PubChem (CID 166500018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).