methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate

C10H8F4INO3 — CID 134681457

IUPACmethyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(CF)ncc(OC(F)(F)F)c1I
InChIInChI=1S/C10H8F4INO3/c1-18-8(17)2-5-6(3-11)16-4-7(9(5)15)19-10(12,13)14/h4H,2-3H2,1H3
InChIKeyGAYRQSVIUKHWSS-UHFFFAOYSA-N
MW393.07 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate

methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134681457) has the molecular formula C10H8F4INO3 and a molecular weight of 393.07 g/mol. Its IUPAC name is methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134681457
Molecular FormulaC10H8F4INO3
Molecular Weight393.07 g/mol
Exact Mass392.95
IUPAC Namemethyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(CF)ncc(OC(F)(F)F)c1I
InChIInChI=1S/C10H8F4INO3/c1-18-8(17)2-5-6(3-11)16-4-7(9(5)15)19-10(12,13)14/h4H,2-3H2,1H3
InChIKeyGAYRQSVIUKHWSS-UHFFFAOYSA-N
XLogP2.77
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.07
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664978
methyl 2-[2-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665564
methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134669365
methyl 2-[2-iodo-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134661473
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
methyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677069
methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668868
methyl 2-[3-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665613
ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134667724
ethyl 2-[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660056
methyl 2-[6-(aminomethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679834
methyl 2-[3-iodo-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679712

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134681457) is methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate is COC(=O)Cc1c(CF)ncc(OC(F)(F)F)c1I.
What is the InChIKey of methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is GAYRQSVIUKHWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4INO3/c1-18-8(17)2-5-6(3-11)16-4-7(9(5)15)19-10(12,13)14/h4H,2-3H2,1H3.
What are the key properties of methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate?
methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 393.07 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134681457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).