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

C12H12FNO2 — CID 63556454

IUPAC3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2CCOC2)c(F)c1
InChIInChI=1S/C12H12FNO2/c13-12-5-9(6-14)1-2-10(12)7-16-11-3-4-15-8-11/h1-2,5,11H,3-4,7-8H2
InChIKeyDNQQVPCYSFSPNT-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.00
Rot. Bonds3

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

3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile (PubChem CID 63556454) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
PubChem CID63556454
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2CCOC2)c(F)c1
InChIInChI=1S/C12H12FNO2/c13-12-5-9(6-14)1-2-10(12)7-16-11-3-4-15-8-11/h1-2,5,11H,3-4,7-8H2
InChIKeyDNQQVPCYSFSPNT-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-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 62327906
4-fluoro-2-(oxolan-3-yloxymethyl)benzonitrile
CID 107903450
[3-fluoro-4-(oxolan-3-yloxymethyl)phenyl]boronic acid
CID 63556693
3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile
CID 102665988
[3-[(4-cyano-2-fluorophenyl)methoxy]cyclohexyl] methanesulfonate
CID 175414952
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
4-(difluoromethoxymethyl)-3-fluorobenzonitrile
CID 163276095
5-chloro-2-(oxolan-3-yloxymethyl)aniline
CID 63557218
3-(oxolan-3-yloxymethyl)pyridine-2-carbonitrile
CID 55219086
4-(oxan-4-yloxymethyl)benzonitrile
CID 55139138
3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
CID 122133808

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile (CID 63556454) is 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile is N#Cc1ccc(COC2CCOC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile?
The InChIKey is DNQQVPCYSFSPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-12-5-9(6-14)1-2-10(12)7-16-11-3-4-15-8-11/h1-2,5,11H,3-4,7-8H2.
What are the key properties of 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile?
3-fluoro-4-(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 3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile is sourced from PubChem (CID 63556454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).