3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine

C14H13BrF3NO2 — CID 169096238

IUPAC3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1nc(C#CCOC2CCCCO2)ccc1Br
InChIInChI=1S/C14H13BrF3NO2/c15-11-7-6-10(19-13(11)14(16,17)18)4-3-9-21-12-5-1-2-8-20-12/h6-7,12H,1-2,5,8-9H2
InChIKeyNCBXOPCOUJSSTQ-UHFFFAOYSA-N
MW364.16 g/mol
LogP3.76
Rot. Bonds2

About 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine

3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine (PubChem CID 169096238) has the molecular formula C14H13BrF3NO2 and a molecular weight of 364.16 g/mol. Its IUPAC name is 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine
PubChem CID169096238
Molecular FormulaC14H13BrF3NO2
Molecular Weight364.16 g/mol
Exact Mass363.01
IUPAC Name3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1nc(C#CCOC2CCCCO2)ccc1Br
InChIInChI=1S/C14H13BrF3NO2/c15-11-7-6-10(19-13(11)14(16,17)18)4-3-9-21-12-5-1-2-8-20-12/h6-7,12H,1-2,5,8-9H2
InChIKeyNCBXOPCOUJSSTQ-UHFFFAOYSA-N
XLogP3.76
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyridine
CID 155226523
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol
CID 178148094
dimethyl-[3-(oxan-2-yloxy)prop-1-ynyl]-(3,3,3-trifluoropropyl)silane
CID 22717494
2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane
CID 158983058
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
2-(4-ethoxybut-2-ynoxy)oxane
CID 68529463
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine (CID 169096238) is 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine is FC(F)(F)c1nc(C#CCOC2CCCCO2)ccc1Br.
What is the InChIKey of 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine?
The InChIKey is NCBXOPCOUJSSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO2/c15-11-7-6-10(19-13(11)14(16,17)18)4-3-9-21-12-5-1-2-8-20-12/h6-7,12H,1-2,5,8-9H2.
What are the key properties of 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine?
3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine has a molecular weight of 364.16 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 169096238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).