1-ethyl-3-iodo-5-(trifluoromethyl)benzene

C9H8F3I — CID 154475261

IUPAC1-ethyl-3-iodo-5-(trifluoromethyl)benzene
SMILESCCc1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3I/c1-2-6-3-7(9(10,11)12)5-8(13)4-6/h3-5H,2H2,1H3
InChIKeyWXNJRIRYJKWSFL-UHFFFAOYSA-N
MW300.06 g/mol
LogP3.87
Rot. Bonds1

About 1-ethyl-3-iodo-5-(trifluoromethyl)benzene

1-ethyl-3-iodo-5-(trifluoromethyl)benzene (PubChem CID 154475261) has the molecular formula C9H8F3I and a molecular weight of 300.06 g/mol. Its IUPAC name is 1-ethyl-3-iodo-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethyl-3-iodo-5-(trifluoromethyl)benzene
PubChem CID154475261
Molecular FormulaC9H8F3I
Molecular Weight300.06 g/mol
Exact Mass299.96
IUPAC Name1-ethyl-3-iodo-5-(trifluoromethyl)benzene
SMILESCCc1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C9H8F3I/c1-2-6-3-7(9(10,11)12)5-8(13)4-6/h3-5H,2H2,1H3
InChIKeyWXNJRIRYJKWSFL-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.06
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-iodo-5-(trifluoromethyl)benzene?
The IUPAC name of 1-ethyl-3-iodo-5-(trifluoromethyl)benzene (CID 154475261) is 1-ethyl-3-iodo-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethyl-3-iodo-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethyl-3-iodo-5-(trifluoromethyl)benzene is CCc1cc(I)cc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-iodo-5-(trifluoromethyl)benzene?
The InChIKey is WXNJRIRYJKWSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3I/c1-2-6-3-7(9(10,11)12)5-8(13)4-6/h3-5H,2H2,1H3.
What are the key properties of 1-ethyl-3-iodo-5-(trifluoromethyl)benzene?
1-ethyl-3-iodo-5-(trifluoromethyl)benzene has a molecular weight of 300.06 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-iodo-5-(trifluoromethyl)benzene is sourced from PubChem (CID 154475261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).