N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide

C17H25BFNO3 — CID 164687237

IUPACN-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
SMILESCC(CC(=O)NCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BFNO3/c1-12(18-22-16(2,3)17(4,5)23-18)10-15(21)20-11-13-6-8-14(19)9-7-13/h6-9,12H,10-11H2,1-5H3,(H,20,21)
InChIKeyIQCZCQXCRJXCRV-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.31
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide

N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide (PubChem CID 164687237) has the molecular formula C17H25BFNO3 and a molecular weight of 321.20 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
PubChem CID164687237
Molecular FormulaC17H25BFNO3
Molecular Weight321.20 g/mol
Exact Mass321.19
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
SMILESCC(CC(=O)NCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BFNO3/c1-12(18-22-16(2,3)17(4,5)23-18)10-15(21)20-11-13-6-8-14(19)9-7-13/h6-9,12H,10-11H2,1-5H3,(H,20,21)
InChIKeyIQCZCQXCRJXCRV-UHFFFAOYSA-N
XLogP3.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z,8Z,11Z,14Z)-N-benzylicosa-5,8,11,14-tetraenamide
CID 101733925
(5Z,8Z,11Z,14Z,17Z)-N-benzylicosa-5,8,11,14,17-pentaenamide
CID 162516979
N-Benzyl-butyramide
CID 221807
N-(4-fluorobenzyl)pentanamide
CID 1741622
N-[(2-fluorophenyl)methyl]-2,2-dimethylbutanamide
CID 121446730
3-acetamido-N-[(4-fluorophenyl)methyl]propanamide
CID 2105511
[4-[[[(Z)-octadec-9-enoyl]amino]methyl]phenyl]boronic acid
CID 127028758
N-(4-fluorobenzyl)-3,3-dimethylbutanamide
CID 803184
N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 898433
[3-(Benzylamino-1-carbonyl)phenyl]boronic acid pinacol ester
CID 46739040
2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
Benzamide, N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
CID 57415694

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide (CID 164687237) is N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide is CC(CC(=O)NCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide?
The InChIKey is IQCZCQXCRJXCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO3/c1-12(18-22-16(2,3)17(4,5)23-18)10-15(21)20-11-13-6-8-14(19)9-7-13/h6-9,12H,10-11H2,1-5H3,(H,20,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide?
N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide has a molecular weight of 321.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide is sourced from PubChem (CID 164687237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).