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

C17H27BFNO2 — CID 75487267

IUPACN-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C17H27BFNO2/c1-12(2)10-20-11-13-9-14(7-8-15(13)19)18-21-16(3,4)17(5,6)22-18/h7-9,12,20H,10-11H2,1-6H3
InChIKeyCRDZJIZNZNWFDJ-UHFFFAOYSA-N
MW307.22 g/mol
LogP2.87
Rot. Bonds5

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

N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 75487267) has the molecular formula C17H27BFNO2 and a molecular weight of 307.22 g/mol. Its IUPAC name is N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID75487267
Molecular FormulaC17H27BFNO2
Molecular Weight307.22 g/mol
Exact Mass307.21
IUPAC NameN-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C17H27BFNO2/c1-12(2)10-20-11-13-9-14(7-8-15(13)19)18-21-16(3,4)17(5,6)22-18/h7-9,12,20H,10-11H2,1-6H3
InChIKeyCRDZJIZNZNWFDJ-UHFFFAOYSA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine (CID 75487267) is N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F.
What is the InChIKey of N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is CRDZJIZNZNWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BFNO2/c1-12(2)10-20-11-13-9-14(7-8-15(13)19)18-21-16(3,4)17(5,6)22-18/h7-9,12,20H,10-11H2,1-6H3.
What are the key properties of N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 307.22 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 75487267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).