(Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one

C21H28BF2NO4 — CID 138976354

IUPAC(Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one
SMILESC/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C21H28BF2NO4/c1-15(21(23,24)18(26)25-11-13-27-14-12-25)17(16-9-7-6-8-10-16)22-28-19(2,3)20(4,5)29-22/h6-10H,11-14H2,1-5H3/b17-15+
InChIKeyQJHZFTOPBVBYOY-BMRADRMJSA-N
MW407.27 g/mol
LogP3.59
Rot. Bonds4

About (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one

(Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one (PubChem CID 138976354) has the molecular formula C21H28BF2NO4 and a molecular weight of 407.27 g/mol. Its IUPAC name is (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name(Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one
PubChem CID138976354
Molecular FormulaC21H28BF2NO4
Molecular Weight407.27 g/mol
Exact Mass407.21
IUPAC Name(Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one
SMILESC/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C21H28BF2NO4/c1-15(21(23,24)18(26)25-11-13-27-14-12-25)17(16-9-7-6-8-10-16)22-28-19(2,3)20(4,5)29-22/h6-10H,11-14H2,1-5H3/b17-15+
InChIKeyQJHZFTOPBVBYOY-BMRADRMJSA-N
XLogP3.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Morpholine, 4-(3-methyl-1-oxo-4-phenyl-3-butenyl)-
CID 6446032
1-Morpholino-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethanone
CID 59392660
(E)-2,2-difluoro-1-morpholin-4-yl-4-phenylbut-3-en-1-one
CID 46914779
(Z)-N,N-diethyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976353
(E)-2,2-difluoro-1-morpholino-6-phenylhex-4-en-1-one
CID 168720241
4-[3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]morpholine
CID 3593015
2-[2-Fluoro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-1-morpholin-4-yl-ethanone
CID 59392646
Morpholino(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl)methanone
CID 59392704
(2,6-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(morpholino)methanone
CID 59392785
2-[4-(4,4-Dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-fluorophenyl]-1-morpholin-4-ylethanone
CID 67952217
1-[4-[Difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 140318069
2,2,2-Trifluoro-1-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-1-yl]ethanone
CID 140776984

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one?
The IUPAC name of (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one (CID 138976354) is (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one.
What is the SMILES notation for (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one?
The canonical SMILES for (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one is C/C(=C(\B1OC(C)(C)C(C)(C)O1)c1ccccc1)C(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one?
The InChIKey is QJHZFTOPBVBYOY-BMRADRMJSA-N. The full InChI is InChI=1S/C21H28BF2NO4/c1-15(21(23,24)18(26)25-11-13-27-14-12-25)17(16-9-7-6-8-10-16)22-28-19(2,3)20(4,5)29-22/h6-10H,11-14H2,1-5H3/b17-15+.
What are the key properties of (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one?
(Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one has a molecular weight of 407.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-difluoro-3-methyl-1-morpholin-4-yl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-1-one is sourced from PubChem (CID 138976354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).