2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde

C19H21F3N2O2 — CID 86273391

IUPAC2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde
SMILESO=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1CC(F)F
InChIInChI=1S/C19H21F3N2O2/c20-16-6-3-7-18(15(16)11-25)26-12-13-4-1-2-5-14(13)17-8-9-23-24(17)10-19(21)22/h3,6-9,11,13-14,19H,1-2,4-5,10,12H2
InChIKeyZOZFYINDYQWUID-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.45
Rot. Bonds7

About 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde

2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde (PubChem CID 86273391) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde
PubChem CID86273391
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde
SMILESO=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1CC(F)F
InChIInChI=1S/C19H21F3N2O2/c20-16-6-3-7-18(15(16)11-25)26-12-13-4-1-2-5-14(13)17-8-9-23-24(17)10-19(21)22/h3,6-9,11,13-14,19H,1-2,4-5,10,12H2
InChIKeyZOZFYINDYQWUID-UHFFFAOYSA-N
XLogP4.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.45
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-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde?
The IUPAC name of 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde (CID 86273391) is 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde.
What is the SMILES notation for 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde?
The canonical SMILES for 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde is O=Cc1c(F)cccc1OCC1CCCCC1c1ccnn1CC(F)F.
What is the InChIKey of 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde?
The InChIKey is ZOZFYINDYQWUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c20-16-6-3-7-18(15(16)11-25)26-12-13-4-1-2-5-14(13)17-8-9-23-24(17)10-19(21)22/h3,6-9,11,13-14,19H,1-2,4-5,10,12H2.
What are the key properties of 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde?
2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde has a molecular weight of 366.38 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexyl]methoxy]-6-fluorobenzaldehyde is sourced from PubChem (CID 86273391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).