2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile

C16H12FNO3 — CID 103895057

IUPAC2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1ccc(C=O)cc1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H12FNO3/c1-20-15-5-3-11(9-19)7-16(15)21-10-12-2-4-14(17)13(6-12)8-18/h2-7,9H,10H2,1H3
InChIKeyAUAOLTZUVJHIGM-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.10
Rot. Bonds5

About 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile

2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile (PubChem CID 103895057) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
PubChem CID103895057
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1ccc(C=O)cc1OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H12FNO3/c1-20-15-5-3-11(9-19)7-16(15)21-10-12-2-4-14(17)13(6-12)8-18/h2-7,9H,10H2,1H3
InChIKeyAUAOLTZUVJHIGM-UHFFFAOYSA-N
XLogP3.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 103758787
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
3-fluoro-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 103850009
3-ethoxy-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 78767323
4-[(2-fluoro-4-formylphenoxy)methyl]benzonitrile
CID 113338138
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzaldehyde
CID 102876852
5-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107878012

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile (CID 103895057) is 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile is COc1ccc(C=O)cc1OCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is AUAOLTZUVJHIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-15-5-3-11(9-19)7-16(15)21-10-12-2-4-14(17)13(6-12)8-18/h2-7,9H,10H2,1H3.
What are the key properties of 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile?
2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile has a molecular weight of 285.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 103895057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).