ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate

C10H10F3IN2O3 — CID 134676389

IUPACethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(OC(F)(F)F)cc(CN)c1I
InChIInChI=1S/C10H10F3IN2O3/c1-2-18-9(17)8-7(14)5(4-15)3-6(16-8)19-10(11,12)13/h3H,2,4,15H2,1H3
InChIKeyNEBYTOXICZUJNH-UHFFFAOYSA-N
MW390.10 g/mol
LogP2.22
Rot. Bonds4

About ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate

ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate (PubChem CID 134676389) has the molecular formula C10H10F3IN2O3 and a molecular weight of 390.10 g/mol. Its IUPAC name is ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
PubChem CID134676389
Molecular FormulaC10H10F3IN2O3
Molecular Weight390.10 g/mol
Exact Mass389.97
IUPAC Nameethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(OC(F)(F)F)cc(CN)c1I
InChIInChI=1S/C10H10F3IN2O3/c1-2-18-9(17)8-7(14)5(4-15)3-6(16-8)19-10(11,12)13/h3H,2,4,15H2,1H3
InChIKeyNEBYTOXICZUJNH-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 4-amino-3-(fluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133087422
ethyl 4-(difluoromethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134660628
methyl 4-(aminomethyl)-3-hydroxy-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665509
2-[4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134679833
methyl 4-(aminomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134672737
4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridin-2-amine
CID 119006806
ethyl 2-iodo-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylate
CID 134679532
[4-(aminomethyl)-3-methyl-6-(trifluoromethoxy)-2-pyridinyl]methanol
CID 118807357
ethyl 3-methoxy-4-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668250
ethyl 3-hydroxy-6-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134667290
ethyl 4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134668307

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate (CID 134676389) is ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate is CCOC(=O)c1nc(OC(F)(F)F)cc(CN)c1I.
What is the InChIKey of ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate?
The InChIKey is NEBYTOXICZUJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3IN2O3/c1-2-18-9(17)8-7(14)5(4-15)3-6(16-8)19-10(11,12)13/h3H,2,4,15H2,1H3.
What are the key properties of ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate?
ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate has a molecular weight of 390.10 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(aminomethyl)-3-iodo-6-(trifluoromethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 134676389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).