4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile

C16H13FN2O2 — CID 107906027

IUPAC4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile
SMILESC/C(=N/O)c1ccc(OCc2cc(F)ccc2C#N)cc1
InChIInChI=1S/C16H13FN2O2/c1-11(19-20)12-3-6-16(7-4-12)21-10-14-8-15(17)5-2-13(14)9-18/h2-8,20H,10H2,1H3/b19-11-
InChIKeyJOWUSXGHALGSQD-ODLFYWEKSA-N
MW284.29 g/mol
LogP3.47
Rot. Bonds4

About 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile

4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile (PubChem CID 107906027) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile
PubChem CID107906027
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile
SMILESC/C(=N/O)c1ccc(OCc2cc(F)ccc2C#N)cc1
InChIInChI=1S/C16H13FN2O2/c1-11(19-20)12-3-6-16(7-4-12)21-10-14-8-15(17)5-2-13(14)9-18/h2-8,20H,10H2,1H3/b19-11-
InChIKeyJOWUSXGHALGSQD-ODLFYWEKSA-N
XLogP3.47
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902677
2-[[4-(1-aminoethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902665
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
1-[4-[(2,4-difluorophenyl)methoxy]phenyl]ethylidenehydrazine
CID 130338430
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
4-fluoro-2-[(3-iodophenoxy)methyl]benzonitrile
CID 114014305
4-fluoro-2-(pyridin-3-yloxymethyl)benzonitrile
CID 114014859
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile
CID 114014507
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile (CID 107906027) is 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile is C/C(=N/O)c1ccc(OCc2cc(F)ccc2C#N)cc1.
What is the InChIKey of 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile?
The InChIKey is JOWUSXGHALGSQD-ODLFYWEKSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-11(19-20)12-3-6-16(7-4-12)21-10-14-8-15(17)5-2-13(14)9-18/h2-8,20H,10H2,1H3/b19-11-.
What are the key properties of 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile?
4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile has a molecular weight of 284.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 107906027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).