3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C14H20BFN2O2 — CID 170805800

IUPAC3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2cccc(F)n2)CN)OC1(C)C
InChIInChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)10(9-17)8-11-6-5-7-12(16)18-11/h5-8H,9,17H2,1-4H3
InChIKeyMKQZLOAVGGLLKH-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.19
Rot. Bonds3

About 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170805800) has the molecular formula C14H20BFN2O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170805800
Molecular FormulaC14H20BFN2O2
Molecular Weight278.14 g/mol
Exact Mass278.16
IUPAC Name3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2cccc(F)n2)CN)OC1(C)C
InChIInChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)10(9-17)8-11-6-5-7-12(16)18-11/h5-8H,9,17H2,1-4H3
InChIKeyMKQZLOAVGGLLKH-UHFFFAOYSA-N
XLogP2.19
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170805800) is 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CC1(C)OB(C(=Cc2cccc(F)n2)CN)OC1(C)C.
What is the InChIKey of 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is MKQZLOAVGGLLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFN2O2/c1-13(2)14(3,4)20-15(19-13)10(9-17)8-11-6-5-7-12(16)18-11/h5-8H,9,17H2,1-4H3.
What are the key properties of 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 278.14 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170805800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).