methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate

C9H7F2I2NO2 — CID 134668582

IUPACmethyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C(F)F)cnc(I)c1I
InChIInChI=1S/C9H7F2I2NO2/c1-16-6(15)2-4-5(8(10)11)3-14-9(13)7(4)12/h3,8H,2H2,1H3
InChIKeyMUMSHFPGYCCAOY-UHFFFAOYSA-N
MW452.96 g/mol
LogP2.94
Rot. Bonds3

About methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate

methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate (PubChem CID 134668582) has the molecular formula C9H7F2I2NO2 and a molecular weight of 452.96 g/mol. Its IUPAC name is methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate
PubChem CID134668582
Molecular FormulaC9H7F2I2NO2
Molecular Weight452.96 g/mol
Exact Mass452.85
IUPAC Namemethyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C(F)F)cnc(I)c1I
InChIInChI=1S/C9H7F2I2NO2/c1-16-6(15)2-4-5(8(10)11)3-14-9(13)7(4)12/h3,8H,2H2,1H3
InChIKeyMUMSHFPGYCCAOY-UHFFFAOYSA-N
XLogP2.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-5-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 134685488
methyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133102118
methyl 2-[2-bromo-5-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
CID 134685063
methyl 2-[3-(difluoromethyl)-5-iodo-4-pyridinyl]acetate
CID 134673333
methyl 2-[4-(difluoromethyl)-2-iodo-5-methyl-3-pyridinyl]acetate
CID 133101934
methyl 2-[2-(aminomethyl)-3-chloro-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134663917
methyl 2-[4-(difluoromethyl)-2-iodo-5-methoxy-3-pyridinyl]acetate
CID 133101449
methyl 2-[3-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetate
CID 133093227
methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 134674264
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 133103983
methyl 2-[2-chloro-5-(difluoromethyl)-3-methoxy-4-pyridinyl]acetate
CID 134663534
methyl 2-[5-(difluoromethyl)-3-iodo-2-oxo-1H-pyridin-4-yl]acetate
CID 133103603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate (CID 134668582) is methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate is COC(=O)Cc1c(C(F)F)cnc(I)c1I.
What is the InChIKey of methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate?
The InChIKey is MUMSHFPGYCCAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2I2NO2/c1-16-6(15)2-4-5(8(10)11)3-14-9(13)7(4)12/h3,8H,2H2,1H3.
What are the key properties of methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate?
methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate has a molecular weight of 452.96 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate is sourced from PubChem (CID 134668582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).