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

C17H14FNO2 — CID 107116256

IUPAC2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(C=O)cc(C)c1OCc1cccc(C#N)c1F
InChIInChI=1S/C17H14FNO2/c1-11-6-13(9-20)7-12(2)17(11)21-10-15-5-3-4-14(8-19)16(15)18/h3-7,9H,10H2,1-2H3
InChIKeyAUHNMUBMIRLOPR-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.71
Rot. Bonds4

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

2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile (PubChem CID 107116256) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile
PubChem CID107116256
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(C=O)cc(C)c1OCc1cccc(C#N)c1F
InChIInChI=1S/C17H14FNO2/c1-11-6-13(9-20)7-12(2)17(11)21-10-15-5-3-4-14(8-19)16(15)18/h3-7,9H,10H2,1-2H3
InChIKeyAUHNMUBMIRLOPR-UHFFFAOYSA-N
XLogP3.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-[[2-methyl-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107114294
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 103912351
2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
2-[(4-formyl-2-methoxy-6-prop-2-enylphenoxy)methyl]benzonitrile
CID 882546

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile (CID 107116256) is 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile is Cc1cc(C=O)cc(C)c1OCc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile?
The InChIKey is AUHNMUBMIRLOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-11-6-13(9-20)7-12(2)17(11)21-10-15-5-3-4-14(8-19)16(15)18/h3-7,9H,10H2,1-2H3.
What are the key properties of 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile?
2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile has a molecular weight of 283.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4-formyl-2,6-dimethylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 107116256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).