2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile

C17H14FNO3 — CID 82137622

IUPAC2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile
SMILESN#CC(CCOc1ccccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14FNO3/c18-14-3-1-2-4-15(14)20-8-7-13(10-19)12-5-6-16-17(9-12)22-11-21-16/h1-6,9,13H,7-8,11H2
InChIKeyGUCOWWZFUVQUCK-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.63
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile

2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile (PubChem CID 82137622) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile
PubChem CID82137622
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile
SMILESN#CC(CCOc1ccccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14FNO3/c18-14-3-1-2-4-15(14)20-8-7-13(10-19)12-5-6-16-17(9-12)22-11-21-16/h1-6,9,13H,7-8,11H2
InChIKeyGUCOWWZFUVQUCK-UHFFFAOYSA-N
XLogP3.63
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884
2-(1,3-benzodioxol-5-yl)pent-4-enenitrile
CID 70583217
4-(2-ethoxyphenoxy)-2-(2-fluorophenyl)butanenitrile
CID 82137283
4-(2-ethoxyphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137578
1-[3-(1,3-benzodioxol-5-yl)propyl]-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 67457316
2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile
CID 66924481
2-(4-fluorophenyl)-4-naphthalen-2-yloxybutanenitrile
CID 82137170
2-(cyclopropylamino)-4-(2-fluorophenoxy)butanenitrile
CID 63028623
2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
CID 82137279
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
CID 7913572
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide
CID 51565515

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile (CID 82137622) is 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile is N#CC(CCOc1ccccc1F)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile?
The InChIKey is GUCOWWZFUVQUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-14-3-1-2-4-15(14)20-8-7-13(10-19)12-5-6-16-17(9-12)22-11-21-16/h1-6,9,13H,7-8,11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile?
2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile has a molecular weight of 299.30 g/mol, XLogP of 3.63, 5 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-yl)-4-(2-fluorophenoxy)butanenitrile is sourced from PubChem (CID 82137622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).