methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate

C10H8F3IO3 — CID 170998361

IUPACmethyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC(F)(F)F)cc1I
InChIInChI=1S/C10H8F3IO3/c1-16-9(15)4-6-2-3-7(5-8(6)14)17-10(11,12)13/h2-3,5H,4H2,1H3
InChIKeyPYCQWPGOAGPQEI-UHFFFAOYSA-N
MW360.07 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate

methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate (PubChem CID 170998361) has the molecular formula C10H8F3IO3 and a molecular weight of 360.07 g/mol. Its IUPAC name is methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
PubChem CID170998361
Molecular FormulaC10H8F3IO3
Molecular Weight360.07 g/mol
Exact Mass359.95
IUPAC Namemethyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OC(F)(F)F)cc1I
InChIInChI=1S/C10H8F3IO3/c1-16-9(15)4-6-2-3-7(5-8(6)14)17-10(11,12)13/h2-3,5H,4H2,1H3
InChIKeyPYCQWPGOAGPQEI-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.07
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate (CID 170998361) is methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate is COC(=O)Cc1ccc(OC(F)(F)F)cc1I.
What is the InChIKey of methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate?
The InChIKey is PYCQWPGOAGPQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO3/c1-16-9(15)4-6-2-3-7(5-8(6)14)17-10(11,12)13/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate?
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate has a molecular weight of 360.07 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 170998361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).