[4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate

C8H9F3N2O2 — CID 175280962

IUPAC[4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate
SMILESO=COC(Cc1cn[nH]c1)CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-7(15-5-14)1-6-3-12-13-4-6/h3-5,7H,1-2H2,(H,12,13)
InChIKeyOYCJNIPCWIZZIG-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.45
Rot. Bonds5

About [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate

[4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate (PubChem CID 175280962) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate.

Molecular Properties

Compound Name[4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate
PubChem CID175280962
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name[4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate
SMILESO=COC(Cc1cn[nH]c1)CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)2-7(15-5-14)1-6-3-12-13-4-6/h3-5,7H,1-2H2,(H,12,13)
InChIKeyOYCJNIPCWIZZIG-UHFFFAOYSA-N
XLogP1.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate?
The IUPAC name of [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate (CID 175280962) is [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate.
What is the SMILES notation for [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate?
The canonical SMILES for [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate is O=COC(Cc1cn[nH]c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate?
The InChIKey is OYCJNIPCWIZZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)2-7(15-5-14)1-6-3-12-13-4-6/h3-5,7H,1-2H2,(H,12,13).
What are the key properties of [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate?
[4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate has a molecular weight of 222.17 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-1-(1H-pyrazol-4-yl)butan-2-yl] formate is sourced from PubChem (CID 175280962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).