methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate

C9H7F3INO2 — CID 133097135

IUPACmethyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(I)cc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3INO2/c1-16-8(15)4-6-2-5(13)3-7(14-6)9(10,11)12/h2-3H,4H2,1H3
InChIKeyMSIRLDVNEYBILS-UHFFFAOYSA-N
MW345.06 g/mol
LogP2.42
Rot. Bonds2

About methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate

methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 133097135) has the molecular formula C9H7F3INO2 and a molecular weight of 345.06 g/mol. Its IUPAC name is methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID133097135
Molecular FormulaC9H7F3INO2
Molecular Weight345.06 g/mol
Exact Mass344.95
IUPAC Namemethyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(I)cc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3INO2/c1-16-8(15)4-6-2-5(13)3-7(14-6)9(10,11)12/h2-3H,4H2,1H3
InChIKeyMSIRLDVNEYBILS-UHFFFAOYSA-N
XLogP2.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(6-fluoro-4-iodo-2-pyridinyl)acetate
CID 130839526
ethyl 2-[4,6-bis(trifluoromethyl)-2-pyridinyl]acetate
CID 171030486
methyl 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134663047
methyl 2-[6-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029487
methyl 2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097179
methyl 2-[3-hydroxy-4-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 134666003
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692
methyl 2-[6-(difluoromethyl)-4-iodo-5-methoxy-2-pyridinyl]acetate
CID 133102106
methyl 2-[6-chloro-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134663513
methyl 2-[4-methyl-7-(trifluoromethyl)quinolin-2-yl]acetate
CID 82575136
methyl 2-[3-bromo-4-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 134674876
methyl 2-[6-amino-5-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134671583

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate (CID 133097135) is methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate is COC(=O)Cc1cc(I)cc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is MSIRLDVNEYBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO2/c1-16-8(15)4-6-2-5(13)3-7(14-6)9(10,11)12/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate?
methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 345.06 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133097135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).