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

C17H25BFNO3 — CID 59272910

IUPACN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
SMILESCC1(C)OB(c2ccc(NC3CCOCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)12-5-6-15(14(19)11-12)20-13-7-9-21-10-8-13/h5-6,11,13,20H,7-10H2,1-4H3
InChIKeyLOYFBGGUTAEAIZ-UHFFFAOYSA-N
MW321.20 g/mol
LogP2.72
Rot. Bonds3

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

N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine (PubChem CID 59272910) has the molecular formula C17H25BFNO3 and a molecular weight of 321.20 g/mol. Its IUPAC name is N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
PubChem CID59272910
Molecular FormulaC17H25BFNO3
Molecular Weight321.20 g/mol
Exact Mass321.19
IUPAC NameN-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
SMILESCC1(C)OB(c2ccc(NC3CCOCC3)c(F)c2)OC1(C)C
InChIInChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)12-5-6-15(14(19)11-12)20-13-7-9-21-10-8-13/h5-6,11,13,20H,7-10H2,1-4H3
InChIKeyLOYFBGGUTAEAIZ-UHFFFAOYSA-N
XLogP2.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The IUPAC name of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine (CID 59272910) is N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine.
What is the SMILES notation for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The canonical SMILES for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine is CC1(C)OB(c2ccc(NC3CCOCC3)c(F)c2)OC1(C)C.
What is the InChIKey of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
The InChIKey is LOYFBGGUTAEAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)12-5-6-15(14(19)11-12)20-13-7-9-21-10-8-13/h5-6,11,13,20H,7-10H2,1-4H3.
What are the key properties of N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine?
N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine has a molecular weight of 321.20 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine is sourced from PubChem (CID 59272910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).