5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine

C15H21BrFNO4 — CID 177451476

IUPAC5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine
SMILESCC1(C)OCC(CF)(COCCOc2ccc(Br)cn2)CO1
InChIInChI=1S/C15H21BrFNO4/c1-14(2)21-10-15(8-17,11-22-14)9-19-5-6-20-13-4-3-12(16)7-18-13/h3-4,7H,5-6,8-11H2,1-2H3
InChIKeyNACYDUHZSNDYGL-UHFFFAOYSA-N
MW378.24 g/mol
LogP2.98
Rot. Bonds7

About 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine

5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine (PubChem CID 177451476) has the molecular formula C15H21BrFNO4 and a molecular weight of 378.24 g/mol. Its IUPAC name is 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine
PubChem CID177451476
Molecular FormulaC15H21BrFNO4
Molecular Weight378.24 g/mol
Exact Mass377.06
IUPAC Name5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine
SMILESCC1(C)OCC(CF)(COCCOc2ccc(Br)cn2)CO1
InChIInChI=1S/C15H21BrFNO4/c1-14(2)21-10-15(8-17,11-22-14)9-19-5-6-20-13-4-3-12(16)7-18-13/h3-4,7H,5-6,8-11H2,1-2H3
InChIKeyNACYDUHZSNDYGL-UHFFFAOYSA-N
XLogP2.98
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine?
The IUPAC name of 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine (CID 177451476) is 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine.
What is the SMILES notation for 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine?
The canonical SMILES for 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine is CC1(C)OCC(CF)(COCCOc2ccc(Br)cn2)CO1.
What is the InChIKey of 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine?
The InChIKey is NACYDUHZSNDYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO4/c1-14(2)21-10-15(8-17,11-22-14)9-19-5-6-20-13-4-3-12(16)7-18-13/h3-4,7H,5-6,8-11H2,1-2H3.
What are the key properties of 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine?
5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine has a molecular weight of 378.24 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[[5-(fluoromethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methoxy]ethoxy]pyridine is sourced from PubChem (CID 177451476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).