3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine

C14H18BF4NO3 — CID 147462562

IUPAC3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine
SMILESC[C@H](Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F
InChIInChI=1S/C14H18BF4NO3/c1-8(14(17,18)19)21-11-10(16)6-9(7-20-11)15-22-12(2,3)13(4,5)23-15/h6-8H,1-5H3/t8-/m0/s1
InChIKeyFAFAJSLJZYLKIB-QMMMGPOBSA-N
MW335.11 g/mol
LogP2.85
Rot. Bonds3

About 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine

3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine (PubChem CID 147462562) has the molecular formula C14H18BF4NO3 and a molecular weight of 335.11 g/mol. Its IUPAC name is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine.

Molecular Properties

Compound Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine
PubChem CID147462562
Molecular FormulaC14H18BF4NO3
Molecular Weight335.11 g/mol
Exact Mass335.13
IUPAC Name3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine
SMILESC[C@H](Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F
InChIInChI=1S/C14H18BF4NO3/c1-8(14(17,18)19)21-11-10(16)6-9(7-20-11)15-22-12(2,3)13(4,5)23-15/h6-8H,1-5H3/t8-/m0/s1
InChIKeyFAFAJSLJZYLKIB-QMMMGPOBSA-N
XLogP2.85
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 52.85
H-Bond Donors ≤ 50
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-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine?
The IUPAC name of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine (CID 147462562) is 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine.
What is the SMILES notation for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine?
The canonical SMILES for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine is C[C@H](Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)C(F)(F)F.
What is the InChIKey of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine?
The InChIKey is FAFAJSLJZYLKIB-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18BF4NO3/c1-8(14(17,18)19)21-11-10(16)6-9(7-20-11)15-22-12(2,3)13(4,5)23-15/h6-8H,1-5H3/t8-/m0/s1.
What are the key properties of 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine?
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine has a molecular weight of 335.11 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine is sourced from PubChem (CID 147462562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).