2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol

C15H20BF3O4 — CID 67294073

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
SMILESCC1(C)OB(c2ccc(OCCO)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C15H20BF3O4/c1-13(2)14(3,4)23-16(22-13)10-5-6-12(21-8-7-20)11(9-10)15(17,18)19/h5-6,9,20H,7-8H2,1-4H3
InChIKeyOHTOWVAQLOAEFC-UHFFFAOYSA-N
MW332.13 g/mol
LogP2.38
Rot. Bonds4

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol (PubChem CID 67294073) has the molecular formula C15H20BF3O4 and a molecular weight of 332.13 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
PubChem CID67294073
Molecular FormulaC15H20BF3O4
Molecular Weight332.13 g/mol
Exact Mass332.14
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol
SMILESCC1(C)OB(c2ccc(OCCO)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C15H20BF3O4/c1-13(2)14(3,4)23-16(22-13)10-5-6-12(21-8-7-20)11(9-10)15(17,18)19/h5-6,9,20H,7-8H2,1-4H3
InChIKeyOHTOWVAQLOAEFC-UHFFFAOYSA-N
XLogP2.38
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 52.38
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

4,4,5,5-tetramethyl-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 150908968
4,4,5,5-tetramethyl-2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
2-[3,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973217
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)aniline;hydrochloride
CID 146049158
4,4,5,5-tetramethyl-2-[4-propoxy-3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 91526823
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 150029218
[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 162611613
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methanesulfinate
CID 174761191
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
N-methoxy-N-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 162516561
CID 175457600
CID 175457600

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol (CID 67294073) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol is CC1(C)OB(c2ccc(OCCO)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol?
The InChIKey is OHTOWVAQLOAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF3O4/c1-13(2)14(3,4)23-16(22-13)10-5-6-12(21-8-7-20)11(9-10)15(17,18)19/h5-6,9,20H,7-8H2,1-4H3.
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol has a molecular weight of 332.13 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]ethanol is sourced from PubChem (CID 67294073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).