4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile

C13H14FNO3 — CID 25051564

IUPAC4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile
SMILESCOC1CCC(OC)(c2ccc(C#N)c(F)c2)O1
InChIInChI=1S/C13H14FNO3/c1-16-12-5-6-13(17-2,18-12)10-4-3-9(8-15)11(14)7-10/h3-4,7,12H,5-6H2,1-2H3
InChIKeySPFJNACXGXQGLO-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.28
Rot. Bonds3

About 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile

4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile (PubChem CID 25051564) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile
PubChem CID25051564
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile
SMILESCOC1CCC(OC)(c2ccc(C#N)c(F)c2)O1
InChIInChI=1S/C13H14FNO3/c1-16-12-5-6-13(17-2,18-12)10-4-3-9(8-15)11(14)7-10/h3-4,7,12H,5-6H2,1-2H3
InChIKeySPFJNACXGXQGLO-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-Propyl-1,3-dioxan-2-yl)benzonitrile
CID 173265
4-(5-Pentyl-1,3-dioxan-2-yl)benzonitrile
CID 543324
4-(5-Butyl-1,3-dioxan-2-yl)benzonitrile
CID 543680
4-(1,3-Dioxolan-2-yl)benzonitrile
CID 2778428
4-(Dimethoxymethyl)benzonitrile
CID 13594521
4-(3,3-Difluoro-4-methyloxolan-2-yl)benzonitrile
CID 73069149
4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile
CID 11970632
4-[(2R,4S)-4-fluoro-4-methyloxan-2-yl]benzonitrile
CID 146168871
2-[[4-(Diethoxymethyl)phenyl]methylidene]propanedinitrile
CID 2819441
4-(2-Methyl-1,3-dioxolan-2-yl)benzonitrile
CID 599929
Benzonitrile, 4-[bis(acetyloxy)methyl]-
CID 10955454
5-(1,3-Dioxan-2-yl)-2-fluorobenzonitrile
CID 66545211

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile (CID 25051564) is 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile is COC1CCC(OC)(c2ccc(C#N)c(F)c2)O1.
What is the InChIKey of 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile?
The InChIKey is SPFJNACXGXQGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-16-12-5-6-13(17-2,18-12)10-4-3-9(8-15)11(14)7-10/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile?
4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile has a molecular weight of 251.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyoxolan-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 25051564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).