2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde

C18H13F4N3O2 — CID 71621912

IUPAC2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde
SMILESO=Cc1c(F)cccc1OCc1cccnc1-c1ccnn1CC(F)(F)F
InChIInChI=1S/C18H13F4N3O2/c19-14-4-1-5-16(13(14)9-26)27-10-12-3-2-7-23-17(12)15-6-8-24-25(15)11-18(20,21)22/h1-9H,10-11H2
InChIKeyQZQXJMNHOPSYBC-UHFFFAOYSA-N
MW379.31 g/mol
LogP4.04
Rot. Bonds6

About 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde

2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 71621912) has the molecular formula C18H13F4N3O2 and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde
PubChem CID71621912
Molecular FormulaC18H13F4N3O2
Molecular Weight379.31 g/mol
Exact Mass379.09
IUPAC Name2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde
SMILESO=Cc1c(F)cccc1OCc1cccnc1-c1ccnn1CC(F)(F)F
InChIInChI=1S/C18H13F4N3O2/c19-14-4-1-5-16(13(14)9-26)27-10-12-3-2-7-23-17(12)15-6-8-24-25(15)11-18(20,21)22/h1-9H,10-11H2
InChIKeyQZQXJMNHOPSYBC-UHFFFAOYSA-N
XLogP4.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
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-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde?
The IUPAC name of 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde (CID 71621912) is 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde?
The canonical SMILES for 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde is O=Cc1c(F)cccc1OCc1cccnc1-c1ccnn1CC(F)(F)F.
What is the InChIKey of 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde?
The InChIKey is QZQXJMNHOPSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2/c19-14-4-1-5-16(13(14)9-26)27-10-12-3-2-7-23-17(12)15-6-8-24-25(15)11-18(20,21)22/h1-9H,10-11H2.
What are the key properties of 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde?
2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 379.31 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 71621912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).