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

C16H23BFNO3 — CID 164648968

IUPACN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C16H23BFNO3/c1-6-8-13(20)19-12-10-7-9-11(14(12)18)17-21-15(2,3)16(4,5)22-17/h7,9-10H,6,8H2,1-5H3,(H,19,20)
InChIKeyAASYBFBQYRFVOB-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.86
Rot. Bonds4

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

N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide (PubChem CID 164648968) has the molecular formula C16H23BFNO3 and a molecular weight of 307.17 g/mol. Its IUPAC name is N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
PubChem CID164648968
Molecular FormulaC16H23BFNO3
Molecular Weight307.17 g/mol
Exact Mass307.18
IUPAC NameN-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C16H23BFNO3/c1-6-8-13(20)19-12-10-7-9-11(14(12)18)17-21-15(2,3)16(4,5)22-17/h7,9-10H,6,8H2,1-5H3,(H,19,20)
InChIKeyAASYBFBQYRFVOB-UHFFFAOYSA-N
XLogP2.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
methyl 2-[2-ethoxy-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 142472604
N-(2-fluorophenyl)butanamide
CID 849021
N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
CID 75487274
1,1-difluoro-N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 164658412
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
ethane;N-(2-hydroxyphenyl)butanamide
CID 142538893
N-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]butanamide
CID 91566121
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
N-[2-(1-methylcyclopropyl)phenyl]butanamide
CID 804019
N-(2-bromophenyl)butanamide
CID 732405

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide?
The IUPAC name of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide (CID 164648968) is N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide.
What is the SMILES notation for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide?
The canonical SMILES for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide is CCCC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide?
The InChIKey is AASYBFBQYRFVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BFNO3/c1-6-8-13(20)19-12-10-7-9-11(14(12)18)17-21-15(2,3)16(4,5)22-17/h7,9-10H,6,8H2,1-5H3,(H,19,20).
What are the key properties of N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide?
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide has a molecular weight of 307.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide is sourced from PubChem (CID 164648968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).