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

C15H21BF2O4 — CID 162611613

IUPAC[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC(F)(F)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO
InChIInChI=1S/C15H21BF2O4/c1-13(2)14(3,4)22-16(21-13)11-6-7-12(10(8-11)9-19)20-15(5,17)18/h6-8,19H,9H2,1-5H3
InChIKeyIEGFWWQQTFKMOB-UHFFFAOYSA-N
MW314.14 g/mol
LogP2.47
Rot. Bonds4

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

[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (PubChem CID 162611613) has the molecular formula C15H21BF2O4 and a molecular weight of 314.14 g/mol. Its IUPAC name is [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
PubChem CID162611613
Molecular FormulaC15H21BF2O4
Molecular Weight314.14 g/mol
Exact Mass314.15
IUPAC Name[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
SMILESCC(F)(F)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO
InChIInChI=1S/C15H21BF2O4/c1-13(2)14(3,4)22-16(21-13)11-6-7-12(10(8-11)9-19)20-15(5,17)18/h6-8,19H,9H2,1-5H3
InChIKeyIEGFWWQQTFKMOB-UHFFFAOYSA-N
XLogP2.47
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.47
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

CID 175457600
CID 175457600
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
CID 67294073
4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
tert-butyl-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 167730544
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 91526823
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 11961363
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The IUPAC name of [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol (CID 162611613) is [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol.
What is the SMILES notation for [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The canonical SMILES for [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is CC(F)(F)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1CO.
What is the InChIKey of [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
The InChIKey is IEGFWWQQTFKMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BF2O4/c1-13(2)14(3,4)22-16(21-13)11-6-7-12(10(8-11)9-19)20-15(5,17)18/h6-8,19H,9H2,1-5H3.
What are the key properties of [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol?
[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol has a molecular weight of 314.14 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol is sourced from PubChem (CID 162611613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).