methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate

C9H7F3INO3 — CID 134666957

IUPACmethyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)cnc(C)c1I
InChIInChI=1S/C9H7F3INO3/c1-4-7(13)6(8(15)16-2)5(3-14-4)17-9(10,11)12/h3H,1-2H3
InChIKeyKUSBOQBWUPJQNH-UHFFFAOYSA-N
MW361.06 g/mol
LogP2.68
Rot. Bonds2

About methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate

methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 134666957) has the molecular formula C9H7F3INO3 and a molecular weight of 361.06 g/mol. Its IUPAC name is methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID134666957
Molecular FormulaC9H7F3INO3
Molecular Weight361.06 g/mol
Exact Mass360.94
IUPAC Namemethyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)cnc(C)c1I
InChIInChI=1S/C9H7F3INO3/c1-4-7(13)6(8(15)16-2)5(3-14-4)17-9(10,11)12/h3H,1-2H3
InChIKeyKUSBOQBWUPJQNH-UHFFFAOYSA-N
XLogP2.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.06
LogP ≤ 52.68
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-iodo-4-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679080
methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134681050
ethyl 2-(fluoromethyl)-3-iodo-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676743
methyl 5-iodo-4-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660201
methyl 3-hydroxy-4-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679830
2-iodo-3-methyl-5-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 130113015
ethyl 2-iodo-3-methoxy-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134659057
methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133096925
methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664737
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661548
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057
methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663820

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate (CID 134666957) is methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate is COC(=O)c1c(OC(F)(F)F)cnc(C)c1I.
What is the InChIKey of methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is KUSBOQBWUPJQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO3/c1-4-7(13)6(8(15)16-2)5(3-14-4)17-9(10,11)12/h3H,1-2H3.
What are the key properties of methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate?
methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate has a molecular weight of 361.06 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 134666957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).