4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile

C17H16FNO2 — CID 28933257

IUPAC4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
SMILESCc1cc(CO)cc(C)c1OCc1cc(C#N)ccc1F
InChIInChI=1S/C17H16FNO2/c1-11-5-14(9-20)6-12(2)17(11)21-10-15-7-13(8-19)3-4-16(15)18/h3-7,20H,9-10H2,1-2H3
InChIKeyPOSYIMLJFKQKQV-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.39
Rot. Bonds4

About 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile

4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile (PubChem CID 28933257) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
PubChem CID28933257
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
SMILESCc1cc(CO)cc(C)c1OCc1cc(C#N)ccc1F
InChIInChI=1S/C17H16FNO2/c1-11-5-14(9-20)6-12(2)17(11)21-10-15-7-13(8-19)3-4-16(15)18/h3-7,20H,9-10H2,1-2H3
InChIKeyPOSYIMLJFKQKQV-UHFFFAOYSA-N
XLogP3.39
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]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-[(2-fluorophenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 28933284
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
CID 43324535
3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 115961835
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
CID 63512820
[4-[(5-cyano-2-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83136877
2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)-1,3-dimethylbenzene
CID 103047032
[4-[(5-fluoro-2-methylphenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 105372055
4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
CID 115495414
3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
4-fluoro-3-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 115952532
4-fluoro-3-[[4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 78930543
3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 115956787

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile (CID 28933257) is 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile is Cc1cc(CO)cc(C)c1OCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile?
The InChIKey is POSYIMLJFKQKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-11-5-14(9-20)6-12(2)17(11)21-10-15-7-13(8-19)3-4-16(15)18/h3-7,20H,9-10H2,1-2H3.
What are the key properties of 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile?
4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile has a molecular weight of 285.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 28933257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).