[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone

C17H22BF2NO4 — CID 59392785

IUPAC[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
SMILESCC1(C)OB(c2cc(F)c(C(=O)N3CCOCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H22BF2NO4/c1-16(2)17(3,4)25-18(24-16)11-9-12(19)14(13(20)10-11)15(22)21-5-7-23-8-6-21/h9-10H,5-8H2,1-4H3
InChIKeyUCDGUXSFPQFWNW-UHFFFAOYSA-N
MW353.17 g/mol
LogP1.74
Rot. Bonds2

About [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone

[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone (PubChem CID 59392785) has the molecular formula C17H22BF2NO4 and a molecular weight of 353.17 g/mol. Its IUPAC name is [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
PubChem CID59392785
Molecular FormulaC17H22BF2NO4
Molecular Weight353.17 g/mol
Exact Mass353.16
IUPAC Name[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
SMILESCC1(C)OB(c2cc(F)c(C(=O)N3CCOCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H22BF2NO4/c1-16(2)17(3,4)25-18(24-16)11-9-12(19)14(13(20)10-11)15(22)21-5-7-23-8-6-21/h9-10H,5-8H2,1-4H3
InChIKeyUCDGUXSFPQFWNW-UHFFFAOYSA-N
XLogP1.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 51.74
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 [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone (CID 59392785) is [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone is CC1(C)OB(c2cc(F)c(C(=O)N3CCOCC3)c(F)c2)OC1(C)C.
What is the InChIKey of [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
The InChIKey is UCDGUXSFPQFWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF2NO4/c1-16(2)17(3,4)25-18(24-16)11-9-12(19)14(13(20)10-11)15(22)21-5-7-23-8-6-21/h9-10H,5-8H2,1-4H3.
What are the key properties of [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone?
[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone has a molecular weight of 353.17 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59392785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).