4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline

C17H10BF4NO3 — CID 162618392

IUPAC4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
SMILESOB1OCc2cc(Oc3cc(F)c4cc(C(F)(F)F)ccc4n3)ccc21
InChIInChI=1S/C17H10BF4NO3/c19-14-7-16(23-15-4-1-10(6-12(14)15)17(20,21)22)26-11-2-3-13-9(5-11)8-25-18(13)24/h1-7,24H,8H2
InChIKeyBGTUVOJTXRKXLD-UHFFFAOYSA-N
MW363.08 g/mol
LogP3.40
Rot. Bonds2

About 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline

4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline (PubChem CID 162618392) has the molecular formula C17H10BF4NO3 and a molecular weight of 363.08 g/mol. Its IUPAC name is 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
PubChem CID162618392
Molecular FormulaC17H10BF4NO3
Molecular Weight363.08 g/mol
Exact Mass363.07
IUPAC Name4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline
SMILESOB1OCc2cc(Oc3cc(F)c4cc(C(F)(F)F)ccc4n3)ccc21
InChIInChI=1S/C17H10BF4NO3/c19-14-7-16(23-15-4-1-10(6-12(14)15)17(20,21)22)26-11-2-3-13-9(5-11)8-25-18(13)24/h1-7,24H,8H2
InChIKeyBGTUVOJTXRKXLD-UHFFFAOYSA-N
XLogP3.40
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.08
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-methylquinoline
CID 157368975
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-(trifluoromethyl)quinoline
CID 157109365
6-(4-chlorophenoxy)-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)pyridine-2-carboxamide
CID 139014775
2-[2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-hydroxy-5-[4-(trifluoromethyl)phenoxy]-3H-2,1-benzoxaborole;methane;oxolane;hydrofluoride
CID 160820722
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-isocyano-3-methylpyridine
CID 88865506
4-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-5-(trifluoromethyl)pyrimidine
CID 162617849
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
CID 161410422
CID 161410422
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-[2-methoxyethyl(methyl)amino]pyridine-3-carbonitrile
CID 67439874
6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 68796062
2-[[3-cyano-6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-pyridinyl]oxy]ethyl acetate
CID 67439657
N,N-diethyl-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzamide
CID 69497501

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline?
The IUPAC name of 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline (CID 162618392) is 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline?
The canonical SMILES for 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline is OB1OCc2cc(Oc3cc(F)c4cc(C(F)(F)F)ccc4n3)ccc21.
What is the InChIKey of 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline?
The InChIKey is BGTUVOJTXRKXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BF4NO3/c19-14-7-16(23-15-4-1-10(6-12(14)15)17(20,21)22)26-11-2-3-13-9(5-11)8-25-18(13)24/h1-7,24H,8H2.
What are the key properties of 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline?
4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline has a molecular weight of 363.08 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 162618392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).