2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile

C15H16FNO3 — CID 143156955

IUPAC2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile
SMILESC=C(COCOC)C(=C)COc1cccc(F)c1C#N
InChIInChI=1S/C15H16FNO3/c1-11(8-19-10-18-3)12(2)9-20-15-6-4-5-14(16)13(15)7-17/h4-6H,1-2,8-10H2,3H3
InChIKeyOJRQIRFMJQEXLD-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.81
Rot. Bonds8

About 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile

2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile (PubChem CID 143156955) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile
PubChem CID143156955
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile
SMILESC=C(COCOC)C(=C)COc1cccc(F)c1C#N
InChIInChI=1S/C15H16FNO3/c1-11(8-19-10-18-3)12(2)9-20-15-6-4-5-14(16)13(15)7-17/h4-6H,1-2,8-10H2,3H3
InChIKeyOJRQIRFMJQEXLD-UHFFFAOYSA-N
XLogP2.81
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
2-(2-cyano-3-fluorophenoxy)acetohydrazide
CID 63569107
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
2-fluoro-6-(2-oxo-3-phenylpropoxy)benzonitrile
CID 62034545
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-[2-(2-chlorophenyl)-2-oxoethoxy]-6-fluorobenzonitrile
CID 62033638
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-(methoxymethoxy)-6-methylbenzonitrile
CID 58963842
2-(2-cyano-3-fluorophenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 62032180
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
CID 69356379

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile (CID 143156955) is 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile is C=C(COCOC)C(=C)COc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile?
The InChIKey is OJRQIRFMJQEXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-11(8-19-10-18-3)12(2)9-20-15-6-4-5-14(16)13(15)7-17/h4-6H,1-2,8-10H2,3H3.
What are the key properties of 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile?
2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile has a molecular weight of 277.30 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile is sourced from PubChem (CID 143156955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).