1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one

C15H22BFN2O3 — CID 171111393

IUPAC1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one
SMILESCC1(C)OB(C(F)=Cc2ccc(=O)n(CCN)c2)OC1(C)C
InChIInChI=1S/C15H22BFN2O3/c1-14(2)15(3,4)22-16(21-14)12(17)9-11-5-6-13(20)19(10-11)8-7-18/h5-6,9-10H,7-8,18H2,1-4H3
InChIKeyKZLARWCXLODUJM-UHFFFAOYSA-N
MW308.16 g/mol
LogP1.75
Rot. Bonds4

About 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one

1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one (PubChem CID 171111393) has the molecular formula C15H22BFN2O3 and a molecular weight of 308.16 g/mol. Its IUPAC name is 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one
PubChem CID171111393
Molecular FormulaC15H22BFN2O3
Molecular Weight308.16 g/mol
Exact Mass308.17
IUPAC Name1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one
SMILESCC1(C)OB(C(F)=Cc2ccc(=O)n(CCN)c2)OC1(C)C
InChIInChI=1S/C15H22BFN2O3/c1-14(2)15(3,4)22-16(21-14)12(17)9-11-5-6-13(20)19(10-11)8-7-18/h5-6,9-10H,7-8,18H2,1-4H3
InChIKeyKZLARWCXLODUJM-UHFFFAOYSA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-oxo-1-pyridinyl]acetamide
CID 171111402
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(pyridin-2-ylmethyl)pyridin-2-one
CID 171111404
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-yn-1-amine
CID 171111007
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
2-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-1-yl]pyrimidine
CID 171110529
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(2-methoxyethyl)pyridin-2-one
CID 171111394
methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109918
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one?
The IUPAC name of 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one (CID 171111393) is 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one.
What is the SMILES notation for 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one?
The canonical SMILES for 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one is CC1(C)OB(C(F)=Cc2ccc(=O)n(CCN)c2)OC1(C)C.
What is the InChIKey of 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one?
The InChIKey is KZLARWCXLODUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFN2O3/c1-14(2)15(3,4)22-16(21-14)12(17)9-11-5-6-13(20)19(10-11)8-7-18/h5-6,9-10H,7-8,18H2,1-4H3.
What are the key properties of 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one?
1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one has a molecular weight of 308.16 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-one is sourced from PubChem (CID 171111393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).