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

C17H18BClFNO2 — CID 171109692

IUPAC2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
SMILESCC1(C)OB(C(F)=Cc2cc3ccccc3nc2Cl)OC1(C)C
InChIInChI=1S/C17H18BClFNO2/c1-16(2)17(3,4)23-18(22-16)14(20)10-12-9-11-7-5-6-8-13(11)21-15(12)19/h5-10H,1-4H3
InChIKeyROPCAFVKGHROMN-UHFFFAOYSA-N
MW333.60 g/mol
LogP4.83
Rot. Bonds2

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

2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline (PubChem CID 171109692) has the molecular formula C17H18BClFNO2 and a molecular weight of 333.60 g/mol. Its IUPAC name is 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
PubChem CID171109692
Molecular FormulaC17H18BClFNO2
Molecular Weight333.60 g/mol
Exact Mass333.11
IUPAC Name2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
SMILESCC1(C)OB(C(F)=Cc2cc3ccccc3nc2Cl)OC1(C)C
InChIInChI=1S/C17H18BClFNO2/c1-16(2)17(3,4)23-18(22-16)14(20)10-12-9-11-7-5-6-8-13(11)21-15(12)19/h5-10H,1-4H3
InChIKeyROPCAFVKGHROMN-UHFFFAOYSA-N
XLogP4.83
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 54.83
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline?
The IUPAC name of 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline (CID 171109692) is 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline.
What is the SMILES notation for 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline?
The canonical SMILES for 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline is CC1(C)OB(C(F)=Cc2cc3ccccc3nc2Cl)OC1(C)C.
What is the InChIKey of 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline?
The InChIKey is ROPCAFVKGHROMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BClFNO2/c1-16(2)17(3,4)23-18(22-16)14(20)10-12-9-11-7-5-6-8-13(11)21-15(12)19/h5-10H,1-4H3.
What are the key properties of 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline?
2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline has a molecular weight of 333.60 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline is sourced from PubChem (CID 171109692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).