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

C14H18BF3O3 — CID 134939690

IUPAC(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)OB(C(O)c2ccc(C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)11(19)9-5-7-10(8-6-9)14(16,17)18/h5-8,11,19H,1-4H3
InChIKeyVYBWPGXQPWGBCU-UHFFFAOYSA-N
MW302.10 g/mol
LogP3.37
Rot. Bonds2

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

(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 134939690) has the molecular formula C14H18BF3O3 and a molecular weight of 302.10 g/mol. Its IUPAC name is (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol
PubChem CID134939690
Molecular FormulaC14H18BF3O3
Molecular Weight302.10 g/mol
Exact Mass302.13
IUPAC Name(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol
SMILESCC1(C)OB(C(O)c2ccc(C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)11(19)9-5-7-10(8-6-9)14(16,17)18/h5-8,11,19H,1-4H3
InChIKeyVYBWPGXQPWGBCU-UHFFFAOYSA-N
XLogP3.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol (CID 134939690) is (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol is CC1(C)OB(C(O)c2ccc(C(F)(F)F)cc2)OC1(C)C.
What is the InChIKey of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is VYBWPGXQPWGBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3O3/c1-12(2)13(3,4)21-15(20-12)11(19)9-5-7-10(8-6-9)14(16,17)18/h5-8,11,19H,1-4H3.
What are the key properties of (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol?
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 302.10 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 134939690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).