3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde

C16H14FNO2 — CID 138708557

IUPAC3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde
SMILESC/N=C/c1cc(C=O)cc(COc2ccc(F)cc2)c1
InChIInChI=1S/C16H14FNO2/c1-18-9-12-6-13(10-19)8-14(7-12)11-20-16-4-2-15(17)3-5-16/h2-10H,11H2,1H3/b18-9+
InChIKeyAOZDECSRKASAMY-GIJQJNRQSA-N
MW271.29 g/mol
LogP3.27
Rot. Bonds5

About 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde

3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde (PubChem CID 138708557) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde
PubChem CID138708557
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde
SMILESC/N=C/c1cc(C=O)cc(COc2ccc(F)cc2)c1
InChIInChI=1S/C16H14FNO2/c1-18-9-12-6-13(10-19)8-14(7-12)11-20-16-4-2-15(17)3-5-16/h2-10H,11H2,1H3/b18-9+
InChIKeyAOZDECSRKASAMY-GIJQJNRQSA-N
XLogP3.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde (CID 138708557) is 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde is C/N=C/c1cc(C=O)cc(COc2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde?
The InChIKey is AOZDECSRKASAMY-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-18-9-12-6-13(10-19)8-14(7-12)11-20-16-4-2-15(17)3-5-16/h2-10H,11H2,1H3/b18-9+.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde?
3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde has a molecular weight of 271.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-(methyliminomethyl)benzaldehyde is sourced from PubChem (CID 138708557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).