(4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol

C14H12BFO3 — CID 162660560

IUPAC(4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(F)cc3)cc21
InChIInChI=1S/C14H12BFO3/c16-12-5-3-9(4-6-12)14(17)10-1-2-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2
InChIKeyPOCMMGJZLBYFCR-UHFFFAOYSA-N
MW258.06 g/mol
LogP1.13
Rot. Bonds2

About (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol

(4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (PubChem CID 162660560) has the molecular formula C14H12BFO3 and a molecular weight of 258.06 g/mol. Its IUPAC name is (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.

Molecular Properties

Compound Name(4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
PubChem CID162660560
Molecular FormulaC14H12BFO3
Molecular Weight258.06 g/mol
Exact Mass258.09
IUPAC Name(4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
SMILESOB1OCc2ccc(C(O)c3ccc(F)cc3)cc21
InChIInChI=1S/C14H12BFO3/c16-12-5-3-9(4-6-12)14(17)10-1-2-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2
InChIKeyPOCMMGJZLBYFCR-UHFFFAOYSA-N
XLogP1.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 51.13
H-Bond Donors ≤ 52
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-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The IUPAC name of (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol (CID 162660560) is (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol.
What is the SMILES notation for (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The canonical SMILES for (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is OB1OCc2ccc(C(O)c3ccc(F)cc3)cc21.
What is the InChIKey of (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
The InChIKey is POCMMGJZLBYFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BFO3/c16-12-5-3-9(4-6-12)14(17)10-1-2-11-8-19-15(18)13(11)7-10/h1-7,14,17-18H,8H2.
What are the key properties of (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol?
(4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol has a molecular weight of 258.06 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol is sourced from PubChem (CID 162660560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).