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

C16H9F4N3O2 — CID 142007581

IUPAC5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
SMILESN#Cc1cc(F)c(N/N=C\C(=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/b22-9-
InChIKeyRIZLGZOWTGMHDO-AFPJDJCSSA-N
MW351.26 g/mol
LogP4.02
Rot. Bonds5

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

5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile (PubChem CID 142007581) has the molecular formula C16H9F4N3O2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
PubChem CID142007581
Molecular FormulaC16H9F4N3O2
Molecular Weight351.26 g/mol
Exact Mass351.06
IUPAC Name5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
SMILESN#Cc1cc(F)c(N/N=C\C(=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/b22-9-
InChIKeyRIZLGZOWTGMHDO-AFPJDJCSSA-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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Related Compounds

methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
CID 15509934
4-Amino-5-fluoro-2-phenoxybenzonitrile
CID 23523821
5-Fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
CID 70181912
5-Fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
CID 70297283
5-Fluoro-4-hydrazinyl-2-(4-methoxyphenoxy)benzonitrile
CID 125469383
(3E)-1,1,1-trifluoro-3-[(2-fluoro-4-methyl-5-propan-2-yloxyphenyl)hydrazinylidene]propan-2-one
CID 141860999
5-Fluoro-4-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-2-phenoxybenzonitrile
CID 142007582
ethyl (Z)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
CID 142042163
7-[(2Z)-2-propylidenehydrazinyl]-4-(trifluoromethyl)chromen-2-one
CID 162482728
2-[2-[[[2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile
CID 3265721
2-[2-[(Z)-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetonitrile
CID 5777094
2,4-difluoro-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]aniline
CID 9058345

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The IUPAC name of 5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile (CID 142007581) is 5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile is N#Cc1cc(F)c(N/N=C\C(=O)C(F)(F)F)cc1Oc1ccccc1.
What is the InChIKey of 5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
The InChIKey is RIZLGZOWTGMHDO-AFPJDJCSSA-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/b22-9-.
What are the key properties of 5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile?
5-fluoro-2-phenoxy-4-[(2Z)-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-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile is sourced from PubChem (CID 142007581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).