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

C9H6BrF6NO2 — CID 134672615

IUPAC[2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol
SMILESOCc1c(OC(F)(F)F)cnc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H6BrF6NO2/c10-1-5-7(8(11,12)13)4(3-18)6(2-17-5)19-9(14,15)16/h2,18H,1,3H2
InChIKeyKGAYNIDPMOKKDD-UHFFFAOYSA-N
MW354.04 g/mol
LogP3.39
Rot. Bonds3

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

[2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 134672615) has the molecular formula C9H6BrF6NO2 and a molecular weight of 354.04 g/mol. Its IUPAC name is [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name[2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID134672615
Molecular FormulaC9H6BrF6NO2
Molecular Weight354.04 g/mol
Exact Mass352.95
IUPAC Name[2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol
SMILESOCc1c(OC(F)(F)F)cnc(CBr)c1C(F)(F)F
InChIInChI=1S/C9H6BrF6NO2/c10-1-5-7(8(11,12)13)4(3-18)6(2-17-5)19-9(14,15)16/h2,18H,1,3H2
InChIKeyKGAYNIDPMOKKDD-UHFFFAOYSA-N
XLogP3.39
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.04
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134671574
2-(aminomethyl)-4-(hydroxymethyl)-5-(trifluoromethoxy)pyridin-3-ol
CID 118825651
[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]methanol
CID 134671563
[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118843706
4-(bromomethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridin-3-ol
CID 134665598
3-(bromomethyl)-2-iodo-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134667272
[2-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118825588
methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134669365
[2-(difluoromethyl)-3-iodo-5-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118837393
[4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134672695
2-[2-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804434
[4-(difluoromethyl)-2-fluoro-5-(trifluoromethoxy)-3-pyridinyl]methanol
CID 118846428

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol (CID 134672615) is [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol is OCc1c(OC(F)(F)F)cnc(CBr)c1C(F)(F)F.
What is the InChIKey of [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is KGAYNIDPMOKKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF6NO2/c10-1-5-7(8(11,12)13)4(3-18)6(2-17-5)19-9(14,15)16/h2,18H,1,3H2.
What are the key properties of [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol?
[2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 354.04 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 134672615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).