2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide

C19H27BFNO4 — CID 170456838

IUPAC2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
SMILESCC1(C)OB(c2cc(F)ccc2CC(=O)NC2CCOCC2)OC1(C)C
InChIInChI=1S/C19H27BFNO4/c1-18(2)19(3,4)26-20(25-18)16-12-14(21)6-5-13(16)11-17(23)22-15-7-9-24-10-8-15/h5-6,12,15H,7-11H2,1-4H3,(H,22,23)
InChIKeyVPCMBXLFSKSJPZ-UHFFFAOYSA-N
MW363.24 g/mol
LogP1.96
Rot. Bonds4

About 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide

2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide (PubChem CID 170456838) has the molecular formula C19H27BFNO4 and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
PubChem CID170456838
Molecular FormulaC19H27BFNO4
Molecular Weight363.24 g/mol
Exact Mass363.20
IUPAC Name2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
SMILESCC1(C)OB(c2cc(F)ccc2CC(=O)NC2CCOCC2)OC1(C)C
InChIInChI=1S/C19H27BFNO4/c1-18(2)19(3,4)26-20(25-18)16-12-14(21)6-5-13(16)11-17(23)22-15-7-9-24-10-8-15/h5-6,12,15H,7-11H2,1-4H3,(H,22,23)
InChIKeyVPCMBXLFSKSJPZ-UHFFFAOYSA-N
XLogP1.96
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456680
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096
2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 170456821
N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 164946177
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300
2-[5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 75486926
N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 172876271
2-(4-methylphenyl)-N-(oxan-4-yl)acetamide
CID 110726863
2-[(3-fluorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63100231
2-[5-fluoro-2-(propan-2-ylsulfanylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79663228
1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 66679229

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide (CID 170456838) is 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide is CC1(C)OB(c2cc(F)ccc2CC(=O)NC2CCOCC2)OC1(C)C.
What is the InChIKey of 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide?
The InChIKey is VPCMBXLFSKSJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFNO4/c1-18(2)19(3,4)26-20(25-18)16-12-14(21)6-5-13(16)11-17(23)22-15-7-9-24-10-8-15/h5-6,12,15H,7-11H2,1-4H3,(H,22,23).
What are the key properties of 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide?
2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide has a molecular weight of 363.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 170456838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).