4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine

C19H29BFNO4 — CID 140814386

IUPAC4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
SMILESCC1(C)OB(c2ccc(OCCCN3CCOCC3)cc2F)OC1(C)C
InChIInChI=1S/C19H29BFNO4/c1-18(2)19(3,4)26-20(25-18)16-7-6-15(14-17(16)21)24-11-5-8-22-9-12-23-13-10-22/h6-7,14H,5,8-13H2,1-4H3
InChIKeyONGAXMSQBQZHKN-UHFFFAOYSA-N
MW365.25 g/mol
LogP2.23
Rot. Bonds6

About 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine

4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine (PubChem CID 140814386) has the molecular formula C19H29BFNO4 and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
PubChem CID140814386
Molecular FormulaC19H29BFNO4
Molecular Weight365.25 g/mol
Exact Mass365.22
IUPAC Name4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine
SMILESCC1(C)OB(c2ccc(OCCCN3CCOCC3)cc2F)OC1(C)C
InChIInChI=1S/C19H29BFNO4/c1-18(2)19(3,4)26-20(25-18)16-7-6-15(14-17(16)21)24-11-5-8-22-9-12-23-13-10-22/h6-7,14H,5,8-13H2,1-4H3
InChIKeyONGAXMSQBQZHKN-UHFFFAOYSA-N
XLogP2.23
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine (CID 140814386) is 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine is CC1(C)OB(c2ccc(OCCCN3CCOCC3)cc2F)OC1(C)C.
What is the InChIKey of 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
The InChIKey is ONGAXMSQBQZHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO4/c1-18(2)19(3,4)26-20(25-18)16-7-6-15(14-17(16)21)24-11-5-8-22-9-12-23-13-10-22/h6-7,14H,5,8-13H2,1-4H3.
What are the key properties of 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine?
4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine has a molecular weight of 365.25 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]morpholine is sourced from PubChem (CID 140814386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).