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

C19H27BFNO4 — CID 170456680

IUPAC2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
SMILESCC1(C)OB(c2cc(CC(=O)NC3CCOCC3)ccc2F)OC1(C)C
InChIInChI=1S/C19H27BFNO4/c1-18(2)19(3,4)26-20(25-18)15-11-13(5-6-16(15)21)12-17(23)22-14-7-9-24-10-8-14/h5-6,11,14H,7-10,12H2,1-4H3,(H,22,23)
InChIKeyXJOVLMBUVJZGEU-UHFFFAOYSA-N
MW363.24 g/mol
LogP1.96
Rot. Bonds4

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

2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide (PubChem CID 170456680) has the molecular formula C19H27BFNO4 and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
PubChem CID170456680
Molecular FormulaC19H27BFNO4
Molecular Weight363.24 g/mol
Exact Mass363.20
IUPAC Name2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
SMILESCC1(C)OB(c2cc(CC(=O)NC3CCOCC3)ccc2F)OC1(C)C
InChIInChI=1S/C19H27BFNO4/c1-18(2)19(3,4)26-20(25-18)15-11-13(5-6-16(15)21)12-17(23)22-14-7-9-24-10-8-14/h5-6,11,14H,7-10,12H2,1-4H3,(H,22,23)
InChIKeyXJOVLMBUVJZGEU-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-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456838
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 164946177
N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096
N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine
CID 53217306
2-(4-methylphenyl)-N-(oxan-4-yl)acetamide
CID 110726863
N-cyclopropyl-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164513669
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481
1-cyclopropyl-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 66679229
2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661392
N-ethyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 138985706
2-[(4-chlorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099718

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide (CID 170456680) is 2-[4-fluoro-3-(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-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide is CC1(C)OB(c2cc(CC(=O)NC3CCOCC3)ccc2F)OC1(C)C.
What is the InChIKey of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide?
The InChIKey is XJOVLMBUVJZGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFNO4/c1-18(2)19(3,4)26-20(25-18)15-11-13(5-6-16(15)21)12-17(23)22-14-7-9-24-10-8-14/h5-6,11,14H,7-10,12H2,1-4H3,(H,22,23).
What are the key properties of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide?
2-[4-fluoro-3-(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-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 170456680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).