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

C9H9BrF3NO3 — CID 134661940

IUPAC[5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
SMILESCOc1c(OC(F)(F)F)ncc(CBr)c1CO
InChIInChI=1S/C9H9BrF3NO3/c1-16-7-6(4-15)5(2-10)3-14-8(7)17-9(11,12)13/h3,15H,2,4H2,1H3
InChIKeyFFFXHUAXKGXDHI-UHFFFAOYSA-N
MW316.07 g/mol
LogP2.38
Rot. Bonds4

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

[5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol (PubChem CID 134661940) has the molecular formula C9H9BrF3NO3 and a molecular weight of 316.07 g/mol. Its IUPAC name is [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol.

Molecular Properties

Compound Name[5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
PubChem CID134661940
Molecular FormulaC9H9BrF3NO3
Molecular Weight316.07 g/mol
Exact Mass314.97
IUPAC Name[5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
SMILESCOc1c(OC(F)(F)F)ncc(CBr)c1CO
InChIInChI=1S/C9H9BrF3NO3/c1-16-7-6(4-15)5(2-10)3-14-8(7)17-9(11,12)13/h3,15H,2,4H2,1H3
InChIKeyFFFXHUAXKGXDHI-UHFFFAOYSA-N
XLogP2.38
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(aminomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134664983
4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)pyridin-3-ol
CID 130111742
5-(bromomethyl)-3-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine
CID 134662895
2-[4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682584
5-(bromomethyl)-4-methoxy-3-(trifluoromethoxy)-2-(trifluoromethyl)pyridine
CID 134660474
4-(chloromethyl)-5-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134669953
2-[4-(aminomethyl)-5-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118807259
4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)pyridin-3-ol
CID 130111744
[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]methanol
CID 134671563
[5-(chloromethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]methanol
CID 134671793
[5-iodo-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]methanol
CID 134660114
4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
CID 134681996

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol?
The IUPAC name of [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol (CID 134661940) is [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol.
What is the SMILES notation for [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol?
The canonical SMILES for [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol is COc1c(OC(F)(F)F)ncc(CBr)c1CO.
What is the InChIKey of [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol?
The InChIKey is FFFXHUAXKGXDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO3/c1-16-7-6(4-15)5(2-10)3-14-8(7)17-9(11,12)13/h3,15H,2,4H2,1H3.
What are the key properties of [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol?
[5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol has a molecular weight of 316.07 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]methanol is sourced from PubChem (CID 134661940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).