2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H24BFO3 — CID 164668846

IUPAC2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@]2(c3ccc(F)cc3)CCCCO2)OC1(C)C
InChIInChI=1S/C17H24BFO3/c1-15(2)16(3,4)22-18(21-15)17(11-5-6-12-20-17)13-7-9-14(19)10-8-13/h7-10H,5-6,11-12H2,1-4H3/t17-/m1/s1
InChIKeyZAUKBJFTNSUORV-QGZVFWFLSA-N
MW306.19 g/mol
LogP3.85
Rot. Bonds2

About 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164668846) has the molecular formula C17H24BFO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164668846
Molecular FormulaC17H24BFO3
Molecular Weight306.19 g/mol
Exact Mass306.18
IUPAC Name2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB([C@]2(c3ccc(F)cc3)CCCCO2)OC1(C)C
InChIInChI=1S/C17H24BFO3/c1-15(2)16(3,4)22-18(21-15)17(11-5-6-12-20-17)13-7-9-14(19)10-8-13/h7-10H,5-6,11-12H2,1-4H3/t17-/m1/s1
InChIKeyZAUKBJFTNSUORV-QGZVFWFLSA-N
XLogP3.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-fluorophenyl)-2-methyloxetane
CID 102038097
azane;1-fluoro-4-(1-methylcyclopentyl)benzene
CID 174449315
1-(4-fluorophenyl)-N-methyl-1-(2-methyloxan-2-yl)methanamine
CID 80684144
4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclooctyl]-1,3,2-dioxaborolane
CID 154713253
ethane;3-(4-fluorophenyl)-3-methyloxane
CID 143760274
2-methyl-2-(4-methylphenyl)oxane
CID 132966146
N-ethyl-2-(4-fluorophenyl)-1-(2-methyloxan-2-yl)ethanamine
CID 80683647
1-[1-(4-fluorophenyl)cyclohexyl]-N-methylmethanamine
CID 58954797
1-[1-(4-fluorophenyl)cyclohexyl]-N,N-dimethylmethanamine
CID 53324333
1-(1-ethenylcyclohexyl)-4-fluorobenzene
CID 141324071
1-[1-(difluoromethyl)cyclopentyl]-4-fluorobenzene
CID 84723635
CID 171834060
CID 171834060

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164668846) is 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB([C@]2(c3ccc(F)cc3)CCCCO2)OC1(C)C.
What is the InChIKey of 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZAUKBJFTNSUORV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24BFO3/c1-15(2)16(3,4)22-18(21-15)17(11-5-6-12-20-17)13-7-9-14(19)10-8-13/h7-10H,5-6,11-12H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.19 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-fluorophenyl)oxan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164668846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).