1-ethynyl-4-iodo-2-(trifluoromethyl)benzene

C9H4F3I — CID 133054935

IUPAC1-ethynyl-4-iodo-2-(trifluoromethyl)benzene
SMILESC#Cc1ccc(I)cc1C(F)(F)F
InChIInChI=1S/C9H4F3I/c1-2-6-3-4-7(13)5-8(6)9(10,11)12/h1,3-5H
InChIKeyIMGCNBTZDXATJP-UHFFFAOYSA-N
MW296.03 g/mol
LogP3.29
Rot. Bonds

About 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene

1-ethynyl-4-iodo-2-(trifluoromethyl)benzene (PubChem CID 133054935) has the molecular formula C9H4F3I and a molecular weight of 296.03 g/mol. Its IUPAC name is 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-iodo-2-(trifluoromethyl)benzene
PubChem CID133054935
Molecular FormulaC9H4F3I
Molecular Weight296.03 g/mol
Exact Mass295.93
IUPAC Name1-ethynyl-4-iodo-2-(trifluoromethyl)benzene
SMILESC#Cc1ccc(I)cc1C(F)(F)F
InChIInChI=1S/C9H4F3I/c1-2-6-3-4-7(13)5-8(6)9(10,11)12/h1,3-5H
InChIKeyIMGCNBTZDXATJP-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.03
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene?
The IUPAC name of 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene (CID 133054935) is 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene is C#Cc1ccc(I)cc1C(F)(F)F.
What is the InChIKey of 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene?
The InChIKey is IMGCNBTZDXATJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3I/c1-2-6-3-4-7(13)5-8(6)9(10,11)12/h1,3-5H.
What are the key properties of 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene?
1-ethynyl-4-iodo-2-(trifluoromethyl)benzene has a molecular weight of 296.03 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-iodo-2-(trifluoromethyl)benzene is sourced from PubChem (CID 133054935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).