5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile

C16H11F3INO — CID 67776593

IUPAC5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(CCI)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3INO/c17-16(18,19)13-2-1-3-14(9-13)22-15-5-4-11(6-7-20)8-12(15)10-21/h1-5,8-9H,6-7H2
InChIKeyLQLRDHMCHGEXDX-UHFFFAOYSA-N
MW417.17 g/mol
LogP5.35
Rot. Bonds4

About 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile

5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 67776593) has the molecular formula C16H11F3INO and a molecular weight of 417.17 g/mol. Its IUPAC name is 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID67776593
Molecular FormulaC16H11F3INO
Molecular Weight417.17 g/mol
Exact Mass416.98
IUPAC Name5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(CCI)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3INO/c17-16(18,19)13-2-1-3-14(9-13)22-15-5-4-11(6-7-20)8-12(15)10-21/h1-5,8-9H,6-7H2
InChIKeyLQLRDHMCHGEXDX-UHFFFAOYSA-N
XLogP5.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.17
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 86697024
3-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 114287868
2-(4-chloro-3-methylphenoxy)-5-(2-iodoethyl)benzonitrile
CID 67952533
5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 88532328
3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80510221
5-[2-[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67775955
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
CID 19895084
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 86666206
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
CID 171832453
5-(2-hydroxyethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 66825743

Frequently Asked Questions

What is the IUPAC name of 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile (CID 67776593) is 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1cc(CCI)ccc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is LQLRDHMCHGEXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3INO/c17-16(18,19)13-2-1-3-14(9-13)22-15-5-4-11(6-7-20)8-12(15)10-21/h1-5,8-9H,6-7H2.
What are the key properties of 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile?
5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 417.17 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 67776593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).