3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid

C8H4BrF3INO3 — CID 134676564

IUPAC3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(I)nc(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H4BrF3INO3/c9-2-4-3(7(15)16)1-5(13)14-6(4)17-8(10,11)12/h1H,2H2,(H,15,16)
InChIKeyYEPFTFVNQHVEFW-UHFFFAOYSA-N
MW425.93 g/mol
LogP3.18
Rot. Bonds3

About 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid

3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid (PubChem CID 134676564) has the molecular formula C8H4BrF3INO3 and a molecular weight of 425.93 g/mol. Its IUPAC name is 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
PubChem CID134676564
Molecular FormulaC8H4BrF3INO3
Molecular Weight425.93 g/mol
Exact Mass424.84
IUPAC Name3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(I)nc(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H4BrF3INO3/c9-2-4-3(7(15)16)1-5(13)14-6(4)17-8(10,11)12/h1H,2H2,(H,15,16)
InChIKeyYEPFTFVNQHVEFW-UHFFFAOYSA-N
XLogP3.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662859
2-[4-(fluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118840435
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483
6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665868
3-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665192
[4-(difluoromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]methanol
CID 118829537
2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)pyridine-4-carboxylic acid
CID 118815703
[4-(chloromethyl)-6-iodo-2-(trifluoromethoxy)-3-pyridinyl]methanol
CID 130113258
2-[6-(bromomethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118855097
5-(bromomethyl)-2-(trifluoromethoxy)benzoic acid
CID 170909659
2-[6-iodo-2-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetic acid
CID 134664641

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid (CID 134676564) is 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid is O=C(O)c1cc(I)nc(OC(F)(F)F)c1CBr.
What is the InChIKey of 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
The InChIKey is YEPFTFVNQHVEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3INO3/c9-2-4-3(7(15)16)1-5(13)14-6(4)17-8(10,11)12/h1H,2H2,(H,15,16).
What are the key properties of 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid?
3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid has a molecular weight of 425.93 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 134676564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).