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

C14H7FI3NO — CID 63512820

IUPAC4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(COc2c(I)cc(I)cc2I)c1
InChIInChI=1S/C14H7FI3NO/c15-11-2-1-8(6-19)3-9(11)7-20-14-12(17)4-10(16)5-13(14)18/h1-5H,7H2
InChIKeyVQYZWZHDPZTNSM-UHFFFAOYSA-N
MW604.93 g/mol
LogP5.09
Rot. Bonds3

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

4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile (PubChem CID 63512820) has the molecular formula C14H7FI3NO and a molecular weight of 604.93 g/mol. Its IUPAC name is 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
PubChem CID63512820
Molecular FormulaC14H7FI3NO
Molecular Weight604.93 g/mol
Exact Mass604.76
IUPAC Name4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(COc2c(I)cc(I)cc2I)c1
InChIInChI=1S/C14H7FI3NO/c15-11-2-1-8(6-19)3-9(11)7-20-14-12(17)4-10(16)5-13(14)18/h1-5H,7H2
InChIKeyVQYZWZHDPZTNSM-UHFFFAOYSA-N
XLogP5.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(bromomethyl)-6-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 115956787
3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241
4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
CID 28933257
4-fluoro-3-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 115952532
3-[[2-(2-aminoethyl)-6-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 61392006
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
3-[(4-bromo-2-formyl-6-methylphenoxy)methyl]-4-fluorobenzonitrile
CID 115961835
3-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-4-fluorobenzonitrile
CID 55036974

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile (CID 63512820) is 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile is N#Cc1ccc(F)c(COc2c(I)cc(I)cc2I)c1.
What is the InChIKey of 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile?
The InChIKey is VQYZWZHDPZTNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FI3NO/c15-11-2-1-8(6-19)3-9(11)7-20-14-12(17)4-10(16)5-13(14)18/h1-5H,7H2.
What are the key properties of 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile?
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile has a molecular weight of 604.93 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile is sourced from PubChem (CID 63512820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).