(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

C21H30BF2NO3 — CID 138976353

IUPAC(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
SMILESCCN(CC)C(=O)C(F)(F)/C(C)=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C21H30BF2NO3/c1-8-25(9-2)18(26)21(23,24)15(3)17(16-13-11-10-12-14-16)22-27-19(4,5)20(6,7)28-22/h10-14H,8-9H2,1-7H3/b17-15+
InChIKeyPMZUNTBBTPELPN-BMRADRMJSA-N
MW393.28 g/mol
LogP4.60
Rot. Bonds6

About (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

(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 (PubChem CID 138976353) has the molecular formula C21H30BF2NO3 and a molecular weight of 393.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138976353
Molecular FormulaC21H30BF2NO3
Molecular Weight393.28 g/mol
Exact Mass393.23
IUPAC Name(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
SMILESCCN(CC)C(=O)C(F)(F)/C(C)=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C21H30BF2NO3/c1-8-25(9-2)18(26)21(23,24)15(3)17(16-13-11-10-12-14-16)22-27-19(4,5)20(6,7)28-22/h10-14H,8-9H2,1-7H3/b17-15+
InChIKeyPMZUNTBBTPELPN-BMRADRMJSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-(3-phenylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 138976355
(3Z,4R)-1,4-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methylidene]pyrrolidin-2-one
CID 138984983
(Z)-N-benzyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 154711413
(Z)-N-cyclohexyl-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 154711601
2,2-dimethyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 154713271
(Z)-2,2-difluoro-3-methyl-4-phenyl-N-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enamide
CID 154718490
N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 164687237
N-[(2R)-4-(4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-2,2-dimethylpropanamide
CID 166448080
N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]acetamide
CID 131629263
2,2,2-Trifluoro-n-{2-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-ethyl}-acetamide
CID 18006346
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-(2,2,2-trifluoroacetyl)carbamate
CID 20806729

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC)C(=O)C(F)(F)/C(C)=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is PMZUNTBBTPELPN-BMRADRMJSA-N. The full InChI is InChI=1S/C21H30BF2NO3/c1-8-25(9-2)18(26)21(23,24)15(3)17(16-13-11-10-12-14-16)22-27-19(4,5)20(6,7)28-22/h10-14H,8-9H2,1-7H3/b17-15+.
What are the key properties of (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?
(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 has a molecular weight of 393.28 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138976353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).