2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile

C15H10FNO3 — CID 103759935

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C15H10FNO3/c16-12-2-1-10(7-17)11(5-12)8-18-13-3-4-14-15(6-13)20-9-19-14/h1-6H,8-9H2
InChIKeyCQAOBYDVMWVELU-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.01
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile

2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile (PubChem CID 103759935) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
PubChem CID103759935
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C15H10FNO3/c16-12-2-1-10(7-17)11(5-12)8-18-13-3-4-14-15(6-13)20-9-19-14/h1-6H,8-9H2
InChIKeyCQAOBYDVMWVELU-UHFFFAOYSA-N
XLogP3.01
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]benzonitrile
CID 103760042
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
2-[(4-chlorophenoxy)methyl]-4-fluorobenzonitrile
CID 103759928
2-[[4-bromo-3-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107906263
4-fluoro-2-[(3-iodophenoxy)methyl]benzonitrile
CID 114014305
2-[[4-(ethylaminomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902677
2-[[4-(1-aminoethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 107902665
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]-4-fluorobenzonitrile
CID 107902761
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959
4-fluoro-2-(pyridin-3-yloxymethyl)benzonitrile
CID 114014859
2-[[6-(chloromethyl)-3-pyridinyl]oxymethyl]-4-fluorobenzonitrile
CID 114014507
4-fluoro-2-[[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]methyl]benzonitrile
CID 107906027

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile (CID 103759935) is 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile?
The InChIKey is CQAOBYDVMWVELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c16-12-2-1-10(7-17)11(5-12)8-18-13-3-4-14-15(6-13)20-9-19-14/h1-6H,8-9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile?
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile has a molecular weight of 271.25 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 103759935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).