2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde

C20H23F3N2O3 — CID 86274344

IUPAC2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC1CCCCC1c1ccnn1CCC(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c21-20(22,23)9-11-25-17(8-10-24-25)15-5-2-1-4-14(15)13-28-19-7-3-6-18(27)16(19)12-26/h3,6-8,10,12,14-15,27H,1-2,4-5,9,11,13H2
InChIKeySBDGGXMREGDEGH-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.71
Rot. Bonds7

About 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde

2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde (PubChem CID 86274344) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde
PubChem CID86274344
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC1CCCCC1c1ccnn1CCC(F)(F)F
InChIInChI=1S/C20H23F3N2O3/c21-20(22,23)9-11-25-17(8-10-24-25)15-5-2-1-4-14(15)13-28-19-7-3-6-18(27)16(19)12-26/h3,6-8,10,12,14-15,27H,1-2,4-5,9,11,13H2
InChIKeySBDGGXMREGDEGH-UHFFFAOYSA-N
XLogP4.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde (CID 86274344) is 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde is O=Cc1c(O)cccc1OCC1CCCCC1c1ccnn1CCC(F)(F)F.
What is the InChIKey of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde?
The InChIKey is SBDGGXMREGDEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c21-20(22,23)9-11-25-17(8-10-24-25)15-5-2-1-4-14(15)13-28-19-7-3-6-18(27)16(19)12-26/h3,6-8,10,12,14-15,27H,1-2,4-5,9,11,13H2.
What are the key properties of 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde?
2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde has a molecular weight of 396.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde is sourced from PubChem (CID 86274344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).