2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile

C16H12FNO3 — CID 103758787

IUPAC2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1ccc(OCc2ccc(F)c(C#N)c2)c(C=O)c1
InChIInChI=1S/C16H12FNO3/c1-20-14-3-5-16(13(7-14)9-19)21-10-11-2-4-15(17)12(6-11)8-18/h2-7,9H,10H2,1H3
InChIKeyFRUCCYZMASJKBK-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.10
Rot. Bonds5

About 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile

2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile (PubChem CID 103758787) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
PubChem CID103758787
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
SMILESCOc1ccc(OCc2ccc(F)c(C#N)c2)c(C=O)c1
InChIInChI=1S/C16H12FNO3/c1-20-14-3-5-16(13(7-14)9-19)21-10-11-2-4-15(17)12(6-11)8-18/h2-7,9H,10H2,1H3
InChIKeyFRUCCYZMASJKBK-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'}

Analyze 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)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

2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 103895057
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
5-[(5-chloro-2-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 114012400
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
5-[(2,4-dichloro-6-formylphenoxy)methyl]-2-fluorobenzonitrile
CID 107881556
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
2-fluoro-5-[(3-methoxyphenyl)methoxymethyl]benzonitrile
CID 107882155
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile (CID 103758787) is 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile is COc1ccc(OCc2ccc(F)c(C#N)c2)c(C=O)c1.
What is the InChIKey of 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile?
The InChIKey is FRUCCYZMASJKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-14-3-5-16(13(7-14)9-19)21-10-11-2-4-15(17)12(6-11)8-18/h2-7,9H,10H2,1H3.
What are the key properties of 2-fluoro-5-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile?
2-fluoro-5-[(2-formyl-4-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-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile is sourced from PubChem (CID 103758787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).