1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone

C10H14F3N3O2 — CID 62580163

IUPAC1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCCCOCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O2/c1-2-3-5-18-6-4-16-7-8(14-15-16)9(17)10(11,12)13/h7H,2-6H2,1H3
InChIKeyVCLXDBUGZBBNHB-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.84
Rot. Bonds7

About 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580163) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580163
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCCCOCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O2/c1-2-3-5-18-6-4-16-7-8(14-15-16)9(17)10(11,12)13/h7H,2-6H2,1H3
InChIKeyVCLXDBUGZBBNHB-UHFFFAOYSA-N
XLogP1.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580163) is 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone is CCCCOCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is VCLXDBUGZBBNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-2-3-5-18-6-4-16-7-8(14-15-16)9(17)10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 265.23 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-butoxyethyl)triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).