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

C11H7F4N3O2 — CID 70181912

IUPAC5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
SMILESCOc1cc(NN=CC(=O)C(F)(F)F)c(F)cc1C#N
InChIInChI=1S/C11H7F4N3O2/c1-20-9-3-8(7(12)2-6(9)4-16)18-17-5-10(19)11(13,14)15/h2-3,5,18H,1H3
InChIKeyUQEGYCMBPRRSAF-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.24
Rot. Bonds4

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

5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile (PubChem CID 70181912) has the molecular formula C11H7F4N3O2 and a molecular weight of 289.19 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
PubChem CID70181912
Molecular FormulaC11H7F4N3O2
Molecular Weight289.19 g/mol
Exact Mass289.05
IUPAC Name5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
SMILESCOc1cc(NN=CC(=O)C(F)(F)F)c(F)cc1C#N
InChIInChI=1S/C11H7F4N3O2/c1-20-9-3-8(7(12)2-6(9)4-16)18-17-5-10(19)11(13,14)15/h2-3,5,18H,1H3
InChIKeyUQEGYCMBPRRSAF-UHFFFAOYSA-N
XLogP2.24
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.24
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-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The IUPAC name of 5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile (CID 70181912) is 5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile is COc1cc(NN=CC(=O)C(F)(F)F)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The InChIKey is UQEGYCMBPRRSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O2/c1-20-9-3-8(7(12)2-6(9)4-16)18-17-5-10(19)11(13,14)15/h2-3,5,18H,1H3.
What are the key properties of 5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile has a molecular weight of 289.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile is sourced from PubChem (CID 70181912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).