2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone

C18H25BFNO4 — CID 59392646

IUPAC2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3CCOCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C18H25BFNO4/c1-17(2)18(3,4)25-19(24-17)14-6-5-13(15(20)12-14)11-16(22)21-7-9-23-10-8-21/h5-6,12H,7-11H2,1-4H3
InChIKeyLFHPDYPATOFFON-UHFFFAOYSA-N
MW349.21 g/mol
LogP1.53
Rot. Bonds3

About 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone

2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone (PubChem CID 59392646) has the molecular formula C18H25BFNO4 and a molecular weight of 349.21 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
PubChem CID59392646
Molecular FormulaC18H25BFNO4
Molecular Weight349.21 g/mol
Exact Mass349.19
IUPAC Name2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone
SMILESCC1(C)OB(c2ccc(CC(=O)N3CCOCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C18H25BFNO4/c1-17(2)18(3,4)25-19(24-17)14-6-5-13(15(20)12-14)11-16(22)21-7-9-23-10-8-21/h5-6,12H,7-11H2,1-4H3
InChIKeyLFHPDYPATOFFON-UHFFFAOYSA-N
XLogP1.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone (CID 59392646) is 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone is CC1(C)OB(c2ccc(CC(=O)N3CCOCC3)c(F)c2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone?
The InChIKey is LFHPDYPATOFFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BFNO4/c1-17(2)18(3,4)25-19(24-17)14-6-5-13(15(20)12-14)11-16(22)21-7-9-23-10-8-21/h5-6,12H,7-11H2,1-4H3.
What are the key properties of 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone?
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone has a molecular weight of 349.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59392646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).