3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C18H28BFN2O2 — CID 90054688

IUPAC3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(F)cc(NCCN3CCCC3)c2)OC1(C)C
InChIInChI=1S/C18H28BFN2O2/c1-17(2)18(3,4)24-19(23-17)14-11-15(20)13-16(12-14)21-7-10-22-8-5-6-9-22/h11-13,21H,5-10H2,1-4H3
InChIKeyFWSITBNXPBSLNL-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.63
Rot. Bonds5

About 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 90054688) has the molecular formula C18H28BFN2O2 and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID90054688
Molecular FormulaC18H28BFN2O2
Molecular Weight334.24 g/mol
Exact Mass334.22
IUPAC Name3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(F)cc(NCCN3CCCC3)c2)OC1(C)C
InChIInChI=1S/C18H28BFN2O2/c1-17(2)18(3,4)24-19(23-17)14-11-15(20)13-16(12-14)21-7-10-22-8-5-6-9-22/h11-13,21H,5-10H2,1-4H3
InChIKeyFWSITBNXPBSLNL-UHFFFAOYSA-N
XLogP2.63
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.63
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 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 90054688) is 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc(F)cc(NCCN3CCCC3)c2)OC1(C)C.
What is the InChIKey of 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is FWSITBNXPBSLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BFN2O2/c1-17(2)18(3,4)24-19(23-17)14-11-15(20)13-16(12-14)21-7-10-22-8-5-6-9-22/h11-13,21H,5-10H2,1-4H3.
What are the key properties of 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 334.24 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-pyrrolidin-1-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 90054688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).