2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile

C17H24FNO3 — CID 15474715

IUPAC2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile
SMILESCOCCOCOCCCCCC(F)(C#N)c1ccccc1
InChIInChI=1S/C17H24FNO3/c1-20-12-13-22-15-21-11-7-3-6-10-17(18,14-19)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-13,15H2,1H3
InChIKeyIYRMMBVXONOLLM-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.57
Rot. Bonds12

About 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile

2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile (PubChem CID 15474715) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile.

Molecular Properties

Compound Name2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile
PubChem CID15474715
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile
SMILESCOCCOCOCCCCCC(F)(C#N)c1ccccc1
InChIInChI=1S/C17H24FNO3/c1-20-12-13-22-15-21-11-7-3-6-10-17(18,14-19)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-13,15H2,1H3
InChIKeyIYRMMBVXONOLLM-UHFFFAOYSA-N
XLogP3.57
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile?
The IUPAC name of 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile (CID 15474715) is 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile.
What is the SMILES notation for 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile?
The canonical SMILES for 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile is COCCOCOCCCCCC(F)(C#N)c1ccccc1.
What is the InChIKey of 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile?
The InChIKey is IYRMMBVXONOLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-20-12-13-22-15-21-11-7-3-6-10-17(18,14-19)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-13,15H2,1H3.
What are the key properties of 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile?
2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile has a molecular weight of 309.38 g/mol, XLogP of 3.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-(2-methoxyethoxymethoxy)-2-phenylheptanenitrile is sourced from PubChem (CID 15474715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).