4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid

C8H6F3IN2O3 — CID 134666863

IUPAC4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESNCc1c(C(=O)O)cnc(I)c1OC(F)(F)F
InChIInChI=1S/C8H6F3IN2O3/c9-8(10,11)17-5-3(1-13)4(7(15)16)2-14-6(5)12/h2H,1,13H2,(H,15,16)
InChIKeyJMSWEHNDKYELHL-UHFFFAOYSA-N
MW362.05 g/mol
LogP1.74
Rot. Bonds3

About 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid

4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 134666863) has the molecular formula C8H6F3IN2O3 and a molecular weight of 362.05 g/mol. Its IUPAC name is 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID134666863
Molecular FormulaC8H6F3IN2O3
Molecular Weight362.05 g/mol
Exact Mass361.94
IUPAC Name4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESNCc1c(C(=O)O)cnc(I)c1OC(F)(F)F
InChIInChI=1S/C8H6F3IN2O3/c9-8(10,11)17-5-3(1-13)4(7(15)16)2-14-6(5)12/h2H,1,13H2,(H,15,16)
InChIKeyJMSWEHNDKYELHL-UHFFFAOYSA-N
XLogP1.74
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.05
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-iodo-4-nitro-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679605
methyl 2-[5-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659206
methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668820
6-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118803856
5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 134661449
methyl 5-(fluoromethyl)-6-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134680047
ethyl 6-iodo-4-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675689
4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 134678964
ethyl 2-[4-(chloromethyl)-6-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661070
ethyl 4-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679427
5-(fluoromethyl)-4-iodo-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134667317
4-(fluoromethyl)-2-iodo-5-nitro-3-(trifluoromethoxy)pyridine
CID 118801353

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 134666863) is 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid is NCc1c(C(=O)O)cnc(I)c1OC(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is JMSWEHNDKYELHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IN2O3/c9-8(10,11)17-5-3(1-13)4(7(15)16)2-14-6(5)12/h2H,1,13H2,(H,15,16).
What are the key properties of 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid?
4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid has a molecular weight of 362.05 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 134666863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).