2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile

C18H16FNO5 — CID 66924481

IUPAC2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile
SMILESCOCOCC(Oc1cccc(F)c1C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16FNO5/c1-21-10-22-9-18(12-5-6-16-17(7-12)24-11-23-16)25-15-4-2-3-14(19)13(15)8-20/h2-7,18H,9-11H2,1H3
InChIKeyMYPCZNNJEAJNAU-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.17
Rot. Bonds7

About 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile

2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile (PubChem CID 66924481) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile
PubChem CID66924481
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile
SMILESCOCOCC(Oc1cccc(F)c1C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16FNO5/c1-21-10-22-9-18(12-5-6-16-17(7-12)24-11-23-16)25-15-4-2-3-14(19)13(15)8-20/h2-7,18H,9-11H2,1H3
InChIKeyMYPCZNNJEAJNAU-UHFFFAOYSA-N
XLogP3.17
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]quinazoline-2,4-diamine
CID 11682444
2-(1,3-benzodioxol-5-yl)-4-(2-fluorophenoxy)butanenitrile
CID 82137622
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-fluorobenzonitrile
CID 33482990
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
2-fluoro-6-(4-methylpentan-2-yloxy)benzonitrile
CID 79512851
2-fluoro-6-[3-(methoxymethoxymethyl)-2-methylidenebut-3-enoxy]benzonitrile
CID 143156955
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
2-fluoro-6-(4-propan-2-ylphenoxy)benzonitrile
CID 79513583

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile (CID 66924481) is 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile is COCOCC(Oc1cccc(F)c1C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile?
The InChIKey is MYPCZNNJEAJNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5/c1-21-10-22-9-18(12-5-6-16-17(7-12)24-11-23-16)25-15-4-2-3-14(19)13(15)8-20/h2-7,18H,9-11H2,1H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile?
2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile has a molecular weight of 345.33 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)-2-(methoxymethoxy)ethoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 66924481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).