2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone

C17H13BrF3NO4 — CID 142410788

IUPAC2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESO=C(CBr)c1ccc(Oc2ccc(C3OCCO3)cc2)nc1C(F)(F)F
InChIInChI=1S/C17H13BrF3NO4/c18-9-13(23)12-5-6-14(22-15(12)17(19,20)21)26-11-3-1-10(2-4-11)16-24-7-8-25-16/h1-6,16H,7-9H2
InChIKeyFXANVNWELIGNNK-UHFFFAOYSA-N
MW432.19 g/mol
LogP4.52
Rot. Bonds5

About 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone

2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 142410788) has the molecular formula C17H13BrF3NO4 and a molecular weight of 432.19 g/mol. Its IUPAC name is 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID142410788
Molecular FormulaC17H13BrF3NO4
Molecular Weight432.19 g/mol
Exact Mass431.00
IUPAC Name2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESO=C(CBr)c1ccc(Oc2ccc(C3OCCO3)cc2)nc1C(F)(F)F
InChIInChI=1S/C17H13BrF3NO4/c18-9-13(23)12-5-6-14(22-15(12)17(19,20)21)26-11-3-1-10(2-4-11)16-24-7-8-25-16/h1-6,16H,7-9H2
InChIKeyFXANVNWELIGNNK-UHFFFAOYSA-N
XLogP4.52
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone (CID 142410788) is 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone is O=C(CBr)c1ccc(Oc2ccc(C3OCCO3)cc2)nc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is FXANVNWELIGNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3NO4/c18-9-13(23)12-5-6-14(22-15(12)17(19,20)21)26-11-3-1-10(2-4-11)16-24-7-8-25-16/h1-6,16H,7-9H2.
What are the key properties of 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone?
2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 432.19 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 142410788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).