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

C15H10FNO3 — CID 107115140

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc3c(c2)OCO3)c1F
InChIInChI=1S/C15H10FNO3/c16-15-10(7-17)2-1-3-11(15)8-18-12-4-5-13-14(6-12)20-9-19-13/h1-6H,8-9H2
InChIKeyYWHQWRASJPTFIS-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.01
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile (PubChem CID 107115140) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
PubChem CID107115140
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
SMILESN#Cc1cccc(COc2ccc3c(c2)OCO3)c1F
InChIInChI=1S/C15H10FNO3/c16-15-10(7-17)2-1-3-11(15)8-18-12-4-5-13-14(6-12)20-9-19-13/h1-6H,8-9H2
InChIKeyYWHQWRASJPTFIS-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

2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
4-[(2,3-difluorophenyl)methoxy]-2-fluorobenzonitrile
CID 78952689
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957
3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
CID 43509360
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile (CID 107115140) is 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile is N#Cc1cccc(COc2ccc3c(c2)OCO3)c1F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile?
The InChIKey is YWHQWRASJPTFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c16-15-10(7-17)2-1-3-11(15)8-18-12-4-5-13-14(6-12)20-9-19-13/h1-6H,8-9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile?
3-(1,3-benzodioxol-5-yloxymethyl)-2-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 3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile is sourced from PubChem (CID 107115140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).