5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile

C16H9F4N3O2 — CID 70297283

IUPAC5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
SMILESN#Cc1cc(F)c(NN=CC(=O)C(F)(F)F)cc1Oc1ccccc1
InChIInChI=1S/C16H9F4N3O2/c17-12-6-10(8-21)14(25-11-4-2-1-3-5-11)7-13(12)23-22-9-15(24)16(18,19)20/h1-7,9,23H
InChIKeyRIZLGZOWTGMHDO-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.02
Rot. Bonds5

About 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile

5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile (PubChem CID 70297283) has the molecular formula C16H9F4N3O2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
PubChem CID70297283
Molecular FormulaC16H9F4N3O2
Molecular Weight351.26 g/mol
Exact Mass351.06
IUPAC Name5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
SMILESN#Cc1cc(F)c(NN=CC(=O)C(F)(F)F)cc1Oc1ccccc1
InChIInChI=1S/C16H9F4N3O2/c17-12-6-10(8-21)14(25-11-4-2-1-3-5-11)7-13(12)23-22-9-15(24)16(18,19)20/h1-7,9,23H
InChIKeyRIZLGZOWTGMHDO-UHFFFAOYSA-N
XLogP4.02
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The IUPAC name of 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile (CID 70297283) is 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile is N#Cc1cc(F)c(NN=CC(=O)C(F)(F)F)cc1Oc1ccccc1.
What is the InChIKey of 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The InChIKey is RIZLGZOWTGMHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3O2/c17-12-6-10(8-21)14(25-11-4-2-1-3-5-11)7-13(12)23-22-9-15(24)16(18,19)20/h1-7,9,23H.
What are the key properties of 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile has a molecular weight of 351.26 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile is sourced from PubChem (CID 70297283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).