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

C20H22F4N2O2 — CID 86273622

IUPAC2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde
SMILESO=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1CCC(F)(F)F
InChIInChI=1S/C20H22F4N2O2/c21-17-6-3-7-19(16(17)12-27)28-13-14-4-1-2-5-15(14)18-8-10-25-26(18)11-9-20(22,23)24/h3,6-8,10,12,14-15H,1-2,4-5,9,11,13H2
InChIKeyCBOJXNYTPGXTNN-UHFFFAOYSA-N
MW398.40 g/mol
LogP5.14
Rot. Bonds7

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

2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde (PubChem CID 86273622) has the molecular formula C20H22F4N2O2 and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde
PubChem CID86273622
Molecular FormulaC20H22F4N2O2
Molecular Weight398.40 g/mol
Exact Mass398.16
IUPAC Name2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde
SMILESO=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1CCC(F)(F)F
InChIInChI=1S/C20H22F4N2O2/c21-17-6-3-7-19(16(17)12-27)28-13-14-4-1-2-5-15(14)18-8-10-25-26(18)11-9-20(22,23)24/h3,6-8,10,12,14-15H,1-2,4-5,9,11,13H2
InChIKeyCBOJXNYTPGXTNN-UHFFFAOYSA-N
XLogP5.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde?
The IUPAC name of 2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde (CID 86273622) is 2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde?
The canonical SMILES for 2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde is O=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1CCC(F)(F)F.
What is the InChIKey of 2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde?
The InChIKey is CBOJXNYTPGXTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O2/c21-17-6-3-7-19(16(17)12-27)28-13-14-4-1-2-5-15(14)18-8-10-25-26(18)11-9-20(22,23)24/h3,6-8,10,12,14-15H,1-2,4-5,9,11,13H2.
What are the key properties of 2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde?
2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde has a molecular weight of 398.40 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexyl]methoxy]benzaldehyde is sourced from PubChem (CID 86273622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).