6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol

C17H25BrF3NO5 — CID 134481660

IUPAC6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol
SMILESOC(CCCCOCCOCCOCCOc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C17H25BrF3NO5/c18-14-4-5-16(22-13-14)27-12-11-26-10-9-25-8-7-24-6-2-1-3-15(23)17(19,20)21/h4-5,13,15,23H,1-3,6-12H2
InChIKeyIHDJAILGYUBXBZ-UHFFFAOYSA-N
MW460.29 g/mol
LogP3.37
Rot. Bonds15

About 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol

6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol (PubChem CID 134481660) has the molecular formula C17H25BrF3NO5 and a molecular weight of 460.29 g/mol. Its IUPAC name is 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol.

Molecular Properties

Compound Name6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol
PubChem CID134481660
Molecular FormulaC17H25BrF3NO5
Molecular Weight460.29 g/mol
Exact Mass459.09
IUPAC Name6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol
SMILESOC(CCCCOCCOCCOCCOc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C17H25BrF3NO5/c18-14-4-5-16(22-13-14)27-12-11-26-10-9-25-8-7-24-6-2-1-3-15(23)17(19,20)21/h4-5,13,15,23H,1-3,6-12H2
InChIKeyIHDJAILGYUBXBZ-UHFFFAOYSA-N
XLogP3.37
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol?
The IUPAC name of 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol (CID 134481660) is 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol.
What is the SMILES notation for 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol?
The canonical SMILES for 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol is OC(CCCCOCCOCCOCCOc1ccc(Br)cn1)C(F)(F)F.
What is the InChIKey of 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol?
The InChIKey is IHDJAILGYUBXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrF3NO5/c18-14-4-5-16(22-13-14)27-12-11-26-10-9-25-8-7-24-6-2-1-3-15(23)17(19,20)21/h4-5,13,15,23H,1-3,6-12H2.
What are the key properties of 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol?
6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol has a molecular weight of 460.29 g/mol, XLogP of 3.37, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-[(5-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]-1,1,1-trifluorohexan-2-ol is sourced from PubChem (CID 134481660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).