(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol

C15H12BF3O3 — CID 162674554

IUPAC(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol
SMILESOB1OCc2ccc(C(O)c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C15H12BF3O3/c17-15(18,19)12-5-3-9(4-6-12)14(20)10-1-2-11-8-22-16(21)13(11)7-10/h1-7,14,20-21H,8H2
InChIKeySFNZVVGWIGDKGF-UHFFFAOYSA-N
MW308.06 g/mol
LogP2.00
Rot. Bonds2

About (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol

(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 162674554) has the molecular formula C15H12BF3O3 and a molecular weight of 308.06 g/mol. Its IUPAC name is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol
PubChem CID162674554
Molecular FormulaC15H12BF3O3
Molecular Weight308.06 g/mol
Exact Mass308.08
IUPAC Name(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol
SMILESOB1OCc2ccc(C(O)c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C15H12BF3O3/c17-15(18,19)12-5-3-9(4-6-12)14(20)10-1-2-11-8-22-16(21)13(11)7-10/h1-7,14,20-21H,8H2
InChIKeySFNZVVGWIGDKGF-UHFFFAOYSA-N
XLogP2.00
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.06
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylbenzhydrol
CID 95377
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyl alcohol
CID 16211365
4-(Trifluoromethyl)benzhydrol
CID 258897
3-(Trifluoromethyl)benzhydrol
CID 2777404
4,4'-Difluorobenzhydryl alcohol
CID 123049
4,4'-Dimethylbenzhydrol
CID 279356
4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)benzyl alcohol
CID 16211129
3-Phenylbenzo[C][1,2]oxaborol-1(3H)-OL
CID 23642211
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-sulfanylphenyl)methanol
CID 162643266
1-[4-(Trifluoromethyl)phenyl]ethan-1-ol
CID 137186
4-Fluorobenzhydrol
CID 570753
4-(Phenylmethyl)benzenemethanol
CID 597614

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol (CID 162674554) is (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol is OB1OCc2ccc(C(O)c3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is SFNZVVGWIGDKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF3O3/c17-15(18,19)12-5-3-9(4-6-12)14(20)10-1-2-11-8-22-16(21)13(11)7-10/h1-7,14,20-21H,8H2.
What are the key properties of (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol?
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 308.06 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 162674554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).