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

C8H4BrF3INO3 — CID 134667695

IUPAC6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(OC(F)(F)F)cc(CBr)nc1I
InChIInChI=1S/C8H4BrF3INO3/c9-2-3-1-4(17-8(10,11)12)5(7(15)16)6(13)14-3/h1H,2H2,(H,15,16)
InChIKeyCRVWAJIXRALPBL-UHFFFAOYSA-N
MW425.93 g/mol
LogP3.18
Rot. Bonds3

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

6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid (PubChem CID 134667695) has the molecular formula C8H4BrF3INO3 and a molecular weight of 425.93 g/mol. Its IUPAC name is 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
PubChem CID134667695
Molecular FormulaC8H4BrF3INO3
Molecular Weight425.93 g/mol
Exact Mass424.84
IUPAC Name6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid
SMILESO=C(O)c1c(OC(F)(F)F)cc(CBr)nc1I
InChIInChI=1S/C8H4BrF3INO3/c9-2-3-1-4(17-8(10,11)12)5(7(15)16)6(13)14-3/h1H,2H2,(H,15,16)
InChIKeyCRVWAJIXRALPBL-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'}

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Related Compounds

2-iodo-4-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134666372
ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675576
4-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134665513
6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665868
[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134665913
5-(bromomethyl)-2-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134679397
6-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)-3-(trifluoromethyl)pyridine
CID 134680938
6-(bromomethyl)-4-(difluoromethyl)-2-iodo-3-(trifluoromethoxy)pyridine
CID 134668844
6-(bromomethyl)-2-fluoro-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130110872
6-fluoro-2-(fluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134680955
2-(fluoromethyl)-4-iodo-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118995657
2-(aminomethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118836960

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The IUPAC name of 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid (CID 134667695) is 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid is O=C(O)c1c(OC(F)(F)F)cc(CBr)nc1I.
What is the InChIKey of 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
The InChIKey is CRVWAJIXRALPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3INO3/c9-2-3-1-4(17-8(10,11)12)5(7(15)16)6(13)14-3/h1H,2H2,(H,15,16).
What are the key properties of 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid?
6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-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 6-(bromomethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylic acid is sourced from PubChem (CID 134667695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).