4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile

C13H14FNO3 — CID 70380354

IUPAC4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile
SMILESCCOC1COC(c2ccc(C#N)cc2F)OC1
InChIInChI=1S/C13H14FNO3/c1-2-16-10-7-17-13(18-8-10)11-4-3-9(6-15)5-12(11)14/h3-5,10,13H,2,7-8H2,1H3
InChIKeyVOCMPJUGZDVOFW-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.15
Rot. Bonds3

About 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile

4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile (PubChem CID 70380354) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile
PubChem CID70380354
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile
SMILESCCOC1COC(c2ccc(C#N)cc2F)OC1
InChIInChI=1S/C13H14FNO3/c1-2-16-10-7-17-13(18-8-10)11-4-3-9(6-15)5-12(11)14/h3-5,10,13H,2,7-8H2,1H3
InChIKeyVOCMPJUGZDVOFW-UHFFFAOYSA-N
XLogP2.15
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethoxypiperidin-1-yl)-3-fluorobenzonitrile
CID 54989810
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
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4-[4-[4-(3-ethoxyprop-1-enyl)cyclohexyl]cyclohexyl]-3-fluorobenzonitrile
CID 54271944
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-fluorobenzonitrile
CID 66197260
3-fluoro-4-[4-[1-(trifluoromethoxy)propyl]cyclohexyl]benzonitrile
CID 139813353
1-methoxy-3,4-dihydro-1H-isochromene-6-carbonitrile
CID 154193215
1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
CID 91095644
4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile
CID 146034973
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 62327906
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile (CID 70380354) is 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile is CCOC1COC(c2ccc(C#N)cc2F)OC1.
What is the InChIKey of 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile?
The InChIKey is VOCMPJUGZDVOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-16-10-7-17-13(18-8-10)11-4-3-9(6-15)5-12(11)14/h3-5,10,13H,2,7-8H2,1H3.
What are the key properties of 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile?
4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile has a molecular weight of 251.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxy-1,3-dioxan-2-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 70380354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).