3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol

C10H11BrF3NO3 — CID 171860909

IUPAC3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C10H11BrF3NO3/c11-3-7(16)9(17)6-1-2-8(15-4-6)18-5-10(12,13)14/h1-2,4,7,9,16-17H,3,5H2
InChIKeyVHKZMMOCXOGZFH-UHFFFAOYSA-N
MW330.10 g/mol
LogP1.81
Rot. Bonds5

About 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol

3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol (PubChem CID 171860909) has the molecular formula C10H11BrF3NO3 and a molecular weight of 330.10 g/mol. Its IUPAC name is 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol
PubChem CID171860909
Molecular FormulaC10H11BrF3NO3
Molecular Weight330.10 g/mol
Exact Mass328.99
IUPAC Name3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C10H11BrF3NO3/c11-3-7(16)9(17)6-1-2-8(15-4-6)18-5-10(12,13)14/h1-2,4,7,9,16-17H,3,5H2
InChIKeyVHKZMMOCXOGZFH-UHFFFAOYSA-N
XLogP1.81
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol
CID 171894727
S-[3,4-dihydroxy-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butyl] ethanethioate
CID 171876811
1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethanamine
CID 58629100
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate
CID 123916869
[2-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pentan-2-yl] carbamate
CID 175381143
(3R,4R)-4-hydroxy-3-(pyrrolidin-1-ylmethyl)-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butanamide
CID 122446875
3-amino-1-(6-ethoxy-3-pyridinyl)propane-1,2-diol
CID 170828157
5-(3-bromo-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 171859635
6-(2,2,2-trifluoroethoxy)pyridine-3-thiol
CID 123782720
benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate
CID 118058312
5-bromo-2-(2,2,2-trifluoroethoxy)pyridine;6-(2,2,2-trifluoroethoxy)pyridin-3-ol
CID 161432610

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol (CID 171860909) is 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol is OC(CBr)C(O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol?
The InChIKey is VHKZMMOCXOGZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO3/c11-3-7(16)9(17)6-1-2-8(15-4-6)18-5-10(12,13)14/h1-2,4,7,9,16-17H,3,5H2.
What are the key properties of 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol?
3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol has a molecular weight of 330.10 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol is sourced from PubChem (CID 171860909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).