6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine

C14H15BClF4NO2 — CID 171111882

IUPAC6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(C(F)=Cc2ccc(Cl)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H15BClF4NO2/c1-12(2)13(3,4)23-15(22-12)9(17)7-8-5-6-10(16)21-11(8)14(18,19)20/h5-7H,1-4H3
InChIKeyROOSAQSICWMNBA-UHFFFAOYSA-N
MW351.54 g/mol
LogP4.70
Rot. Bonds2

About 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine

6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine (PubChem CID 171111882) has the molecular formula C14H15BClF4NO2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine
PubChem CID171111882
Molecular FormulaC14H15BClF4NO2
Molecular Weight351.54 g/mol
Exact Mass351.08
IUPAC Name6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine
SMILESCC1(C)OB(C(F)=Cc2ccc(Cl)nc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C14H15BClF4NO2/c1-12(2)13(3,4)23-15(22-12)9(17)7-8-5-6-10(16)21-11(8)14(18,19)20/h5-7H,1-4H3
InChIKeyROOSAQSICWMNBA-UHFFFAOYSA-N
XLogP4.70
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloro-4-fluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109668
2-[2-(2,3-dichlorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109661
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-prop-2-ynyl-3-(trifluoromethyl)pyrazole
CID 171111656
3-(2,6-dichloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802822
2-[2-(2-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111269
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-amine
CID 170806700
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,7-dimethoxy-1,8-naphthyridine
CID 171110213
2-[2-(2,5-difluorophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111290
2-[1-fluoro-2-[2-(3,3,3-trifluoropropoxy)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111428
2-[1-fluoro-2-[2,3,4-trifluoro-6-(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111180
2,6-difluoro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile
CID 171111222

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine (CID 171111882) is 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine is CC1(C)OB(C(F)=Cc2ccc(Cl)nc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine?
The InChIKey is ROOSAQSICWMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BClF4NO2/c1-12(2)13(3,4)23-15(22-12)9(17)7-8-5-6-10(16)21-11(8)14(18,19)20/h5-7H,1-4H3.
What are the key properties of 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine?
6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine has a molecular weight of 351.54 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 171111882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).