3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile

C15H9F2NO2 — CID 107697217

IUPAC3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(F)cc2C=O)c(F)c1
InChIInChI=1S/C15H9F2NO2/c16-13-3-4-15(12(6-13)8-19)20-9-11-2-1-10(7-18)5-14(11)17/h1-6,8H,9H2
InChIKeyGLLCBXSWXNUMJN-UHFFFAOYSA-N
MW273.24 g/mol
LogP3.23
Rot. Bonds4

About 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile

3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile (PubChem CID 107697217) has the molecular formula C15H9F2NO2 and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
PubChem CID107697217
Molecular FormulaC15H9F2NO2
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(F)cc2C=O)c(F)c1
InChIInChI=1S/C15H9F2NO2/c16-13-3-4-15(12(6-13)8-19)20-9-11-2-1-10(7-18)5-14(11)17/h1-6,8H,9H2
InChIKeyGLLCBXSWXNUMJN-UHFFFAOYSA-N
XLogP3.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 53.23
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-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697199
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107700296
3-fluoro-4-[(4-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 24706374
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
2-[(2,3-difluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697829
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
3-fluoro-4-[(5-fluoro-2-nitrophenyl)methoxy]benzonitrile
CID 103792151
4-[(2-formylphenoxy)methyl]-3-(trifluoromethyl)benzonitrile
CID 166407075
3-fluoro-4-[(3-formylphenoxy)methyl]benzonitrile
CID 24708023
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
4-[(4-acetyl-2-methoxyphenoxy)methyl]-3-fluorobenzonitrile
CID 24696704

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile (CID 107697217) is 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile is N#Cc1ccc(COc2ccc(F)cc2C=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile?
The InChIKey is GLLCBXSWXNUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO2/c16-13-3-4-15(12(6-13)8-19)20-9-11-2-1-10(7-18)5-14(11)17/h1-6,8H,9H2.
What are the key properties of 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile?
3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile has a molecular weight of 273.24 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-fluoro-2-formylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 107697217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).