3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile

C14H16FNO — CID 106201634

IUPAC3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(COCCC2CCC2)c1F
InChIInChI=1S/C14H16FNO/c15-14-12(9-16)5-2-6-13(14)10-17-8-7-11-3-1-4-11/h2,5-6,11H,1,3-4,7-8,10H2
InChIKeyDLGGNEGJQRHGMZ-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.40
Rot. Bonds5

About 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile

3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile (PubChem CID 106201634) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile
PubChem CID106201634
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(COCCC2CCC2)c1F
InChIInChI=1S/C14H16FNO/c15-14-12(9-16)5-2-6-13(14)10-17-8-7-11-3-1-4-11/h2,5-6,11H,1,3-4,7-8,10H2
InChIKeyDLGGNEGJQRHGMZ-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-(2-piperidin-3-ylethoxymethyl)benzonitrile
CID 107118727
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
2-fluoro-3-(2-trimethylsilylethoxymethyl)benzonitrile
CID 151134961
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
2-fluoro-3-[2-(2-methylpropoxy)ethoxymethyl]benzonitrile
CID 107115263
2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile
CID 106201262
3-[2-(ethylamino)ethoxymethyl]-2-fluorobenzonitrile
CID 107118720
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649
2-fluoro-3-(2-thiophen-2-ylethoxymethyl)benzonitrile
CID 107115192
3-[(3-aminocyclopentyl)oxymethyl]-2-fluorobenzonitrile
CID 107118742
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
4-[2-(2-cyclobutylethoxymethyl)phenyl]but-3-yn-1-ol
CID 106203848

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile?
The IUPAC name of 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile (CID 106201634) is 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile is N#Cc1cccc(COCCC2CCC2)c1F.
What is the InChIKey of 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile?
The InChIKey is DLGGNEGJQRHGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c15-14-12(9-16)5-2-6-13(14)10-17-8-7-11-3-1-4-11/h2,5-6,11H,1,3-4,7-8,10H2.
What are the key properties of 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile?
3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile has a molecular weight of 233.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclobutylethoxymethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 106201634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).