5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde

C13H15F3N2O2 — CID 118963118

IUPAC5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1C1=CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)8-20-7-9-1-3-10(4-2-9)12-11(6-19)5-17-18-12/h3,5-6,9H,1-2,4,7-8H2,(H,17,18)
InChIKeyIEBASMFFQMDRRP-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.98
Rot. Bonds5

About 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde

5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde (PubChem CID 118963118) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde
PubChem CID118963118
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1C1=CCC(COCC(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)8-20-7-9-1-3-10(4-2-9)12-11(6-19)5-17-18-12/h3,5-6,9H,1-2,4,7-8H2,(H,17,18)
InChIKeyIEBASMFFQMDRRP-UHFFFAOYSA-N
XLogP2.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.98
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 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde (CID 118963118) is 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1C1=CCC(COCC(F)(F)F)CC1.
What is the InChIKey of 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is IEBASMFFQMDRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)8-20-7-9-1-3-10(4-2-9)12-11(6-19)5-17-18-12/h3,5-6,9H,1-2,4,7-8H2,(H,17,18).
What are the key properties of 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde?
5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 288.27 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118963118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).