methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate

C10H10F3IN2O3 — CID 134668820

IUPACmethyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(I)c(CN)c1OC(F)(F)F
InChIInChI=1S/C10H10F3IN2O3/c1-18-7(17)2-5-4-16-9(14)6(3-15)8(5)19-10(11,12)13/h4H,2-3,15H2,1H3
InChIKeyRSNOWFVQNYJGNE-UHFFFAOYSA-N
MW390.10 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate

methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134668820) has the molecular formula C10H10F3IN2O3 and a molecular weight of 390.10 g/mol. Its IUPAC name is methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134668820
Molecular FormulaC10H10F3IN2O3
Molecular Weight390.10 g/mol
Exact Mass389.97
IUPAC Namemethyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(I)c(CN)c1OC(F)(F)F
InChIInChI=1S/C10H10F3IN2O3/c1-18-7(17)2-5-4-16-9(14)6(3-15)8(5)19-10(11,12)13/h4H,2-3,15H2,1H3
InChIKeyRSNOWFVQNYJGNE-UHFFFAOYSA-N
XLogP1.76
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659206
methyl 2-[6-(aminomethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679834
methyl 2-[5-hydroxy-2-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659697
methyl 2-[2-iodo-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134661473
methyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660761
5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134661449
methyl 2-[4-amino-5-(aminomethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086377
methyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682211
4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134666863
methyl 5-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134680047
methyl 2-[3-iodo-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679712
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134668820) is methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate is COC(=O)Cc1cnc(I)c(CN)c1OC(F)(F)F.
What is the InChIKey of methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is RSNOWFVQNYJGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3IN2O3/c1-18-7(17)2-5-4-16-9(14)6(3-15)8(5)19-10(11,12)13/h4H,2-3,15H2,1H3.
What are the key properties of methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate?
methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 390.10 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134668820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).