methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate

C11H7F6IO2 — CID 134638465

IUPACmethyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)c(I)c1C(F)(F)F
InChIInChI=1S/C11H7F6IO2/c1-20-7(19)4-5-2-3-6(10(12,13)14)9(18)8(5)11(15,16)17/h2-3H,4H2,1H3
InChIKeyWUCUCXMRMMBKCW-UHFFFAOYSA-N
MW412.07 g/mol
LogP4.04
Rot. Bonds2

About methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate

methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate (PubChem CID 134638465) has the molecular formula C11H7F6IO2 and a molecular weight of 412.07 g/mol. Its IUPAC name is methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate
PubChem CID134638465
Molecular FormulaC11H7F6IO2
Molecular Weight412.07 g/mol
Exact Mass411.94
IUPAC Namemethyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)c(I)c1C(F)(F)F
InChIInChI=1S/C11H7F6IO2/c1-20-7(19)4-5-2-3-6(10(12,13)14)9(18)8(5)11(15,16)17/h2-3H,4H2,1H3
InChIKeyWUCUCXMRMMBKCW-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.07
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
CID 134614131
methyl 3-iodo-2,4-bis(trifluoromethyl)benzoate
CID 134638367
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
methyl 2-[2-chloro-3-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030057
methyl 2-[2-bromo-3-chloro-4-(trifluoromethyl)phenyl]acetate
CID 170995993
methyl 2-iodo-3,4-bis(trifluoromethyl)benzoate
CID 134638396
methyl 2-(2-bromo-3-iodo-4-methylphenyl)acetate
CID 171026161
methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134669964
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178
methyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097688
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
methyl 2-[2-amino-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098182

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate (CID 134638465) is methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate is COC(=O)Cc1ccc(C(F)(F)F)c(I)c1C(F)(F)F.
What is the InChIKey of methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate?
The InChIKey is WUCUCXMRMMBKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6IO2/c1-20-7(19)4-5-2-3-6(10(12,13)14)9(18)8(5)11(15,16)17/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate?
methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate has a molecular weight of 412.07 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-iodo-2,4-bis(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134638465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).