3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile

C9H5F3INO — CID 176915110

IUPAC3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cccc(I)c1OCC(F)(F)F
InChIInChI=1S/C9H5F3INO/c10-9(11,12)5-15-8-6(4-14)2-1-3-7(8)13/h1-3H,5H2
InChIKeyRVXICNMTUHJFMC-UHFFFAOYSA-N
MW327.04 g/mol
LogP3.10
Rot. Bonds2

About 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile

3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 176915110) has the molecular formula C9H5F3INO and a molecular weight of 327.04 g/mol. Its IUPAC name is 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID176915110
Molecular FormulaC9H5F3INO
Molecular Weight327.04 g/mol
Exact Mass326.94
IUPAC Name3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cccc(I)c1OCC(F)(F)F
InChIInChI=1S/C9H5F3INO/c10-9(11,12)5-15-8-6(4-14)2-1-3-7(8)13/h1-3H,5H2
InChIKeyRVXICNMTUHJFMC-UHFFFAOYSA-N
XLogP3.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.04
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile (CID 176915110) is 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1cccc(I)c1OCC(F)(F)F.
What is the InChIKey of 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is RVXICNMTUHJFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3INO/c10-9(11,12)5-15-8-6(4-14)2-1-3-7(8)13/h1-3H,5H2.
What are the key properties of 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile?
3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 327.04 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 176915110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).