2-fluoro-6-(4-methoxybutoxy)benzonitrile

C12H14FNO2 — CID 115777027

IUPAC2-fluoro-6-(4-methoxybutoxy)benzonitrile
SMILESCOCCCCOc1cccc(F)c1C#N
InChIInChI=1S/C12H14FNO2/c1-15-7-2-3-8-16-12-6-4-5-11(13)10(12)9-14/h4-6H,2-3,7-8H2,1H3
InChIKeyJJAWXNYZSDRGJF-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.50
Rot. Bonds6

About 2-fluoro-6-(4-methoxybutoxy)benzonitrile

2-fluoro-6-(4-methoxybutoxy)benzonitrile (PubChem CID 115777027) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-fluoro-6-(4-methoxybutoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(4-methoxybutoxy)benzonitrile
PubChem CID115777027
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-fluoro-6-(4-methoxybutoxy)benzonitrile
SMILESCOCCCCOc1cccc(F)c1C#N
InChIInChI=1S/C12H14FNO2/c1-15-7-2-3-8-16-12-6-4-5-11(13)10(12)9-14/h4-6H,2-3,7-8H2,1H3
InChIKeyJJAWXNYZSDRGJF-UHFFFAOYSA-N
XLogP2.50
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
2-fluoro-6-[2-(4-methylphenyl)ethoxy]benzonitrile
CID 66924061
2-(4-cyclohexylbutoxy)-6-fluorobenzonitrile
CID 69357808
2-[2-(3,5-dimethoxyphenyl)ethoxy]-6-fluorobenzonitrile
CID 69356379
2-(3,3-diethoxypropoxy)-6-fluorobenzonitrile
CID 63629983
2-fluoro-6-[2-(trifluoromethylsulfanyl)ethoxy]benzonitrile
CID 116628106
2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile
CID 143156955
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
2-fluoro-6-(2-naphthalen-1-ylethoxy)benzonitrile
CID 69358024

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-methoxybutoxy)benzonitrile?
The IUPAC name of 2-fluoro-6-(4-methoxybutoxy)benzonitrile (CID 115777027) is 2-fluoro-6-(4-methoxybutoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(4-methoxybutoxy)benzonitrile?
The canonical SMILES for 2-fluoro-6-(4-methoxybutoxy)benzonitrile is COCCCCOc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-(4-methoxybutoxy)benzonitrile?
The InChIKey is JJAWXNYZSDRGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-15-7-2-3-8-16-12-6-4-5-11(13)10(12)9-14/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 2-fluoro-6-(4-methoxybutoxy)benzonitrile?
2-fluoro-6-(4-methoxybutoxy)benzonitrile has a molecular weight of 223.25 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-methoxybutoxy)benzonitrile is sourced from PubChem (CID 115777027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).