methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate

C10H6F6INO3 — CID 134669964

IUPACmethyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)(F)F)c(OC(F)(F)F)nc1I
InChIInChI=1S/C10H6F6INO3/c1-20-6(19)3-4-2-5(9(11,12)13)8(18-7(4)17)21-10(14,15)16/h2H,3H2,1H3
InChIKeyBXLKZFNEJJJRRA-UHFFFAOYSA-N
MW429.05 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate

methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 134669964) has the molecular formula C10H6F6INO3 and a molecular weight of 429.05 g/mol. Its IUPAC name is methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID134669964
Molecular FormulaC10H6F6INO3
Molecular Weight429.05 g/mol
Exact Mass428.93
IUPAC Namemethyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)(F)F)c(OC(F)(F)F)nc1I
InChIInChI=1S/C10H6F6INO3/c1-20-6(19)3-4-2-5(9(11,12)13)8(18-7(4)17)21-10(14,15)16/h2H,3H2,1H3
InChIKeyBXLKZFNEJJJRRA-UHFFFAOYSA-N
XLogP3.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.05
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-iodo-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664757
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134672507
methyl 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134663047
5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134660811
methyl 2-[5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133100717
methyl 2-[2-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679997
2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134669413
methyl 2-[5-hydroxy-2-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658771
methyl 2-[6-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134671474
methyl 2-[4-iodo-3,5-bis(trifluoromethyl)phenyl]acetate
CID 134638468
3-(chloromethyl)-2-methoxy-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134681912

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate (CID 134669964) is methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1cc(C(F)(F)F)c(OC(F)(F)F)nc1I.
What is the InChIKey of methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is BXLKZFNEJJJRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6INO3/c1-20-6(19)3-4-2-5(9(11,12)13)8(18-7(4)17)21-10(14,15)16/h2H,3H2,1H3.
What are the key properties of methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate?
methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 429.05 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134669964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).