7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C15H17BFNO2 — CID 123938422

IUPAC7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2ccnc3cc(F)ccc23)OC1(C)C
InChIInChI=1S/C15H17BFNO2/c1-14(2)15(3,4)20-16(19-14)12-7-8-18-13-9-10(17)5-6-11(12)13/h5-9H,1-4H3
InChIKeyWWKMPHUYWTYWNM-UHFFFAOYSA-N
MW273.12 g/mol
LogP2.67
Rot. Bonds1

About 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 123938422) has the molecular formula C15H17BFNO2 and a molecular weight of 273.12 g/mol. Its IUPAC name is 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

Compound Name7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
PubChem CID123938422
Molecular FormulaC15H17BFNO2
Molecular Weight273.12 g/mol
Exact Mass273.13
IUPAC Name7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
SMILESCC1(C)OB(c2ccnc3cc(F)ccc23)OC1(C)C
InChIInChI=1S/C15H17BFNO2/c1-14(2)15(3,4)20-16(19-14)12-7-8-18-13-9-10(17)5-6-11(12)13/h5-9H,1-4H3
InChIKeyWWKMPHUYWTYWNM-UHFFFAOYSA-N
XLogP2.67
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The IUPAC name of 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 123938422) is 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.
What is the SMILES notation for 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The canonical SMILES for 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2ccnc3cc(F)ccc23)OC1(C)C.
What is the InChIKey of 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
The InChIKey is WWKMPHUYWTYWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BFNO2/c1-14(2)15(3,4)20-16(19-14)12-7-8-18-13-9-10(17)5-6-11(12)13/h5-9H,1-4H3.
What are the key properties of 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?
7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 273.12 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 123938422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).