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

C14H18BClF3NO3 — CID 58042355

IUPAC3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine
SMILESC[C@@H](Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)(F)F
InChIInChI=1S/C14H18BClF3NO3/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-/m1/s1
InChIKeyIAYNNGHZEPUSKT-MRVPVSSYSA-N
MW351.56 g/mol
LogP3.36
Rot. Bonds3

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

3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine (PubChem CID 58042355) has the molecular formula C14H18BClF3NO3 and a molecular weight of 351.56 g/mol. Its IUPAC name is 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine.

Molecular Properties

Compound Name3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine
PubChem CID58042355
Molecular FormulaC14H18BClF3NO3
Molecular Weight351.56 g/mol
Exact Mass351.10
IUPAC Name3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine
SMILESC[C@@H](Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)(F)F
InChIInChI=1S/C14H18BClF3NO3/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-/m1/s1
InChIKeyIAYNNGHZEPUSKT-MRVPVSSYSA-N
XLogP3.36
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58042491
5-bromo-3-chloro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine
CID 103583728
5-chloro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridin-3-ol
CID 58042457
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(1,1,1-trifluorobutan-2-yloxy)pyridine
CID 156747049
(2S)-1-[[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 140794468
tert-butyl N-[(2S)-1-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140794469
2-(2,2-difluoro-2-iodoethoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 153370872
2-(2,2-difluorobutoxy)-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174100884
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 59619681
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine?
The IUPAC name of 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine (CID 58042355) is 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine.
What is the SMILES notation for 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine?
The canonical SMILES for 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine is C[C@@H](Oc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine?
The InChIKey is IAYNNGHZEPUSKT-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H18BClF3NO3/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-/m1/s1.
What are the key properties of 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine?
3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine has a molecular weight of 351.56 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine is sourced from PubChem (CID 58042355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).