4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile

C17H14FNO2 — CID 115495414

IUPAC4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
SMILESCC(=O)Cc1ccc(OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C17H14FNO2/c1-12(20)8-13-2-5-16(6-3-13)21-11-15-9-14(10-19)4-7-17(15)18/h2-7,9H,8,11H2,1H3
InChIKeyHKCCVEDVCJXICQ-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.41
Rot. Bonds5

About 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile

4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile (PubChem CID 115495414) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
PubChem CID115495414
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
SMILESCC(=O)Cc1ccc(OCc2cc(C#N)ccc2F)cc1
InChIInChI=1S/C17H14FNO2/c1-12(20)8-13-2-5-16(6-3-13)21-11-15-9-14(10-19)4-7-17(15)18/h2-7,9H,8,11H2,1H3
InChIKeyHKCCVEDVCJXICQ-UHFFFAOYSA-N
XLogP3.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-3-[[4-(3-oxobutyl)phenoxy]methyl]benzonitrile
CID 24707921
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 78930543
[4-[(5-cyano-2-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83136877
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-one
CID 115495326
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
CID 28933257

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile (CID 115495414) is 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile is CC(=O)Cc1ccc(OCc2cc(C#N)ccc2F)cc1.
What is the InChIKey of 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile?
The InChIKey is HKCCVEDVCJXICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-12(20)8-13-2-5-16(6-3-13)21-11-15-9-14(10-19)4-7-17(15)18/h2-7,9H,8,11H2,1H3.
What are the key properties of 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile?
4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 115495414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).