3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile

C10H5F3I3NO — CID 103368318

IUPAC3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile
SMILESN#CC(COc1c(I)cc(I)cc1I)C(F)(F)F
InChIInChI=1S/C10H5F3I3NO/c11-10(12,13)5(3-17)4-18-9-7(15)1-6(14)2-8(9)16/h1-2,5H,4H2
InChIKeyKKMJVLTVBFQSMG-UHFFFAOYSA-N
MW592.86 g/mol
LogP4.58
Rot. Bonds3

About 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile

3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile (PubChem CID 103368318) has the molecular formula C10H5F3I3NO and a molecular weight of 592.86 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile
PubChem CID103368318
Molecular FormulaC10H5F3I3NO
Molecular Weight592.86 g/mol
Exact Mass592.75
IUPAC Name3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile
SMILESN#CC(COc1c(I)cc(I)cc1I)C(F)(F)F
InChIInChI=1S/C10H5F3I3NO/c11-10(12,13)5(3-17)4-18-9-7(15)1-6(14)2-8(9)16/h1-2,5H,4H2
InChIKeyKKMJVLTVBFQSMG-UHFFFAOYSA-N
XLogP4.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.86
LogP ≤ 54.58
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

3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate
CID 162452188
3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide
CID 103370978
3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324
3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
CID 103368272
2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368247
2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103371827
2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368266
1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
CID 115475970
3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile
CID 106484665
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
CID 63512820
3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
1,3,5-triiodo-2-[2-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 18987005

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile (CID 103368318) is 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile is N#CC(COc1c(I)cc(I)cc1I)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile?
The InChIKey is KKMJVLTVBFQSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3I3NO/c11-10(12,13)5(3-17)4-18-9-7(15)1-6(14)2-8(9)16/h1-2,5H,4H2.
What are the key properties of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile has a molecular weight of 592.86 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile is sourced from PubChem (CID 103368318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).