[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

C13H18BFO3 — CID 56951398

IUPAC[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)OB(c2ccc(CO)cc2F)OC1(C)C
InChIInChI=1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-7,16H,8H2,1-4H3
InChIKeyJMJGAHCXMCINOI-UHFFFAOYSA-N
MW252.09 g/mol
LogP1.62
Rot. Bonds2

About [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (PubChem CID 56951398) has the molecular formula C13H18BFO3 and a molecular weight of 252.09 g/mol. Its IUPAC name is [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
PubChem CID56951398
Molecular FormulaC13H18BFO3
Molecular Weight252.09 g/mol
Exact Mass252.13
IUPAC Name[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC1(C)OB(c2ccc(CO)cc2F)OC1(C)C
InChIInChI=1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-7,16H,8H2,1-4H3
InChIKeyJMJGAHCXMCINOI-UHFFFAOYSA-N
XLogP1.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(+-)-2-Phenyl-1,2-propanediol
CID 97867
1-(4-Fluorophenyl)ethanol
CID 73946
[3-(Hydroxymethyl)phenyl]boronic acid
CID 2734662
4-(Hydroxymethyl)benzeneboronic acid pinacol ester
CID 11402050
3-Fluoro-alpha-methylbenzenemethanol
CID 95348
2,6-Difluoro-alpha-methylbenzyl alcohol
CID 5012075
2-(Hydroxymethyl)phenylboronic Acid
CID 4374262
5-fluoro-3-methylbenzo[c][1,2]oxaborol-1(3H)-ol
CID 11845748
1-(4-Fluorophenyl)propan-1-ol
CID 102470
2-Fluoro-alpha-methylbenzenemethanol
CID 123066
(R)-1-(4-Fluorophenyl)ethanol
CID 852998
4-(Hydroxymethyl)benzeneboronic acid
CID 2734706

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The IUPAC name of [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (CID 56951398) is [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.
What is the SMILES notation for [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The canonical SMILES for [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is CC1(C)OB(c2ccc(CO)cc2F)OC1(C)C.
What is the InChIKey of [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The InChIKey is JMJGAHCXMCINOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BFO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-16)7-11(10)15/h5-7,16H,8H2,1-4H3.
What are the key properties of [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol has a molecular weight of 252.09 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 56951398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).