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

C16H25BFNO3 — CID 59558599

IUPAC2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C16H25BFNO3/c1-15(2)16(3,4)22-17(21-15)12-7-8-13(18)14(11-12)20-10-9-19(5)6/h7-8,11H,9-10H2,1-6H3
InChIKeyNIOWRFXJJHSKAC-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.07
Rot. Bonds5

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

2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 59558599) has the molecular formula C16H25BFNO3 and a molecular weight of 309.19 g/mol. Its IUPAC name is 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID59558599
Molecular FormulaC16H25BFNO3
Molecular Weight309.19 g/mol
Exact Mass309.19
IUPAC Name2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C16H25BFNO3/c1-15(2)16(3,4)22-17(21-15)12-7-8-13(18)14(11-12)20-10-9-19(5)6/h7-8,11H,9-10H2,1-6H3
InChIKeyNIOWRFXJJHSKAC-UHFFFAOYSA-N
XLogP2.07
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249696
N,N-dimethyl-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]ethanamine
CID 71302193
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 91526823
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-8-yl]oxyethanamine
CID 123996425
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
CID 67294073
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol
CID 161056043
ethane;2-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]ethanamine
CID 145410141

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine (CID 59558599) is 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is NIOWRFXJJHSKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BFNO3/c1-15(2)16(3,4)22-17(21-15)12-7-8-13(18)14(11-12)20-10-9-19(5)6/h7-8,11H,9-10H2,1-6H3.
What are the key properties of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine?
2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 309.19 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 59558599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).