2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile

C12H12FNO3 — CID 136542710

IUPAC2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1OCC1COCCO1
InChIInChI=1S/C12H12FNO3/c13-11-2-1-3-12(10(11)6-14)17-8-9-7-15-4-5-16-9/h1-3,9H,4-5,7-8H2
InChIKeyAZLYYXKPTOUOBH-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.49
Rot. Bonds3

About 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile

2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile (PubChem CID 136542710) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile
PubChem CID136542710
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1OCC1COCCO1
InChIInChI=1S/C12H12FNO3/c13-11-2-1-3-12(10(11)6-14)17-8-9-7-15-4-5-16-9/h1-3,9H,4-5,7-8H2
InChIKeyAZLYYXKPTOUOBH-UHFFFAOYSA-N
XLogP1.49
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-(4-methoxybutoxy)benzonitrile
CID 115777027
2-(cyclohex-3-en-1-ylmethoxy)-6-fluorobenzonitrile
CID 66924086
2-(3,3-dimethylbutoxy)-6-fluorobenzonitrile
CID 79513134
2-fluoro-6-[(4-fluorophenyl)methoxy]benzonitrile
CID 24777146
2-[2-(2,6-difluorophenyl)ethoxy]-6-fluorobenzonitrile
CID 69356263
2-fluoro-6-[(3-methyl-2,5-dihydro-1,2-oxazol-5-yl)methoxy]benzonitrile
CID 91118059
2-fluoro-6-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 113411841
2-but-3-ynoxy-6-fluorobenzonitrile
CID 63656850
4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-fluoro-N-methoxypyridin-3-amine
CID 162687373
2-fluoro-6-(piperidin-1-ylmethoxy)benzonitrile
CID 67301728
2-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]-6-fluorobenzonitrile
CID 67301356
4-fluoro-2-methyl-6-[[(2S)-oxiran-2-yl]methoxy]benzonitrile
CID 142614105

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile (CID 136542710) is 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile is N#Cc1c(F)cccc1OCC1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile?
The InChIKey is AZLYYXKPTOUOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c13-11-2-1-3-12(10(11)6-14)17-8-9-7-15-4-5-16-9/h1-3,9H,4-5,7-8H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile?
2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile has a molecular weight of 237.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile is sourced from PubChem (CID 136542710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).