[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol

C8H6BrF3INO2 — CID 118843706

IUPAC[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
SMILESOCc1c(I)cnc(CBr)c1OC(F)(F)F
InChIInChI=1S/C8H6BrF3INO2/c9-1-6-7(16-8(10,11)12)4(3-15)5(13)2-14-6/h2,15H,1,3H2
InChIKeyISNLNZDLPXMNHF-UHFFFAOYSA-N
MW411.94 g/mol
LogP2.97
Rot. Bonds3

About [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol

[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol (PubChem CID 118843706) has the molecular formula C8H6BrF3INO2 and a molecular weight of 411.94 g/mol. Its IUPAC name is [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol.

Molecular Properties

Compound Name[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
PubChem CID118843706
Molecular FormulaC8H6BrF3INO2
Molecular Weight411.94 g/mol
Exact Mass410.86
IUPAC Name[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
SMILESOCc1c(I)cnc(CBr)c1OC(F)(F)F
InChIInChI=1S/C8H6BrF3INO2/c9-1-6-7(16-8(10,11)12)4(3-15)5(13)2-14-6/h2,15H,1,3H2
InChIKeyISNLNZDLPXMNHF-UHFFFAOYSA-N
XLogP2.97
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130113156
[2-(difluoromethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118815229
2-(bromomethyl)-3-(difluoromethyl)-5-iodo-4-(trifluoromethoxy)pyridine
CID 134668841
[5-iodo-4-methyl-3-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130112949
[2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol
CID 134672615
6-(chloromethyl)-4-(hydroxymethyl)-5-(trifluoromethoxy)pyridin-3-ol
CID 130112453
[5-fluoro-2-(fluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134680899
[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]methanol
CID 134671563
methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680024
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678471
6-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130113178
3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 130113208

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol?
The IUPAC name of [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol (CID 118843706) is [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol.
What is the SMILES notation for [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol?
The canonical SMILES for [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol is OCc1c(I)cnc(CBr)c1OC(F)(F)F.
What is the InChIKey of [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol?
The InChIKey is ISNLNZDLPXMNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3INO2/c9-1-6-7(16-8(10,11)12)4(3-15)5(13)2-14-6/h2,15H,1,3H2.
What are the key properties of [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol?
[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol has a molecular weight of 411.94 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol is sourced from PubChem (CID 118843706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).