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

C8H6BrF3INO2 — CID 130113156

IUPAC[3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol
SMILESOCc1ncc(I)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H6BrF3INO2/c9-1-4-6(3-15)14-2-5(13)7(4)16-8(10,11)12/h2,15H,1,3H2
InChIKeyQCWNTGQOBLFMJK-UHFFFAOYSA-N
MW411.94 g/mol
LogP2.97
Rot. Bonds3

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

[3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol (PubChem CID 130113156) has the molecular formula C8H6BrF3INO2 and a molecular weight of 411.94 g/mol. Its IUPAC name is [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol
PubChem CID130113156
Molecular FormulaC8H6BrF3INO2
Molecular Weight411.94 g/mol
Exact Mass410.86
IUPAC Name[3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol
SMILESOCc1ncc(I)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C8H6BrF3INO2/c9-1-4-6(3-15)14-2-5(13)7(4)16-8(10,11)12/h2,15H,1,3H2
InChIKeyQCWNTGQOBLFMJK-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

[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118843706
[5-iodo-4-methyl-3-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130112949
3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 130113208
2-(bromomethyl)-3-(difluoromethyl)-5-iodo-4-(trifluoromethoxy)pyridine
CID 134668841
[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]methanol
CID 134671563
[3-iodo-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134666948
[5-(difluoromethyl)-4-iodo-3-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134670100
5-(fluoromethyl)-2-(hydroxymethyl)-4-(trifluoromethoxy)pyridin-3-ol
CID 134677273
3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)pyridin-2-amine
CID 118993609
[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]methanol
CID 130113245
[2-(difluoromethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118815229
ethyl 4-(bromomethyl)-5-iodo-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134678471

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol?
The IUPAC name of [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol (CID 130113156) is [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol.
What is the SMILES notation for [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol?
The canonical SMILES for [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol is OCc1ncc(I)c(OC(F)(F)F)c1CBr.
What is the InChIKey of [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol?
The InChIKey is QCWNTGQOBLFMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3INO2/c9-1-4-6(3-15)14-2-5(13)7(4)16-8(10,11)12/h2,15H,1,3H2.
What are the key properties of [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol?
[3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-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 [3-(bromomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]methanol is sourced from PubChem (CID 130113156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).