4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile

C12H12FNO2 — CID 107903450

IUPAC4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(F)cc1COC1CCOC1
InChIInChI=1S/C12H12FNO2/c13-11-2-1-9(6-14)10(5-11)7-16-12-3-4-15-8-12/h1-2,5,12H,3-4,7-8H2
InChIKeyIUHQKKVMYKKMKW-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.00
Rot. Bonds3

About 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile

4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile (PubChem CID 107903450) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
PubChem CID107903450
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(F)cc1COC1CCOC1
InChIInChI=1S/C12H12FNO2/c13-11-2-1-9(6-14)10(5-11)7-16-12-3-4-15-8-12/h1-2,5,12H,3-4,7-8H2
InChIKeyIUHQKKVMYKKMKW-UHFFFAOYSA-N
XLogP2.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
2-[[3-(aminomethyl)cyclobutyl]oxymethyl]-4-fluorobenzonitrile
CID 114014529
2-[(2-aminocyclohexyl)oxymethyl]-4-fluorobenzonitrile
CID 114014532
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
tert-butyl 2-[5-fluoro-2-[[(3S)-oxolan-3-yl]oxymethyl]phenyl]acetate
CID 146486184
2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile
CID 106201262
[5-fluoro-2-(oxolan-3-yloxy)phenyl]methanamine
CID 63673157
3-(oxolan-3-yloxymethyl)pyridine-2-carbonitrile
CID 55219086
4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965415
3-fluoro-5-(oxolan-3-yloxymethyl)aniline
CID 112646545
5-chloro-2-(oxolan-3-yloxymethyl)aniline
CID 63557218
[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556693

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile?
The IUPAC name of 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile (CID 107903450) is 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile?
The canonical SMILES for 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile is N#Cc1ccc(F)cc1COC1CCOC1.
What is the InChIKey of 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile?
The InChIKey is IUHQKKVMYKKMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-11-2-1-9(6-14)10(5-11)7-16-12-3-4-15-8-12/h1-2,5,12H,3-4,7-8H2.
What are the key properties of 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile?
4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile has a molecular weight of 221.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile is sourced from PubChem (CID 107903450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).