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

C14H12BFN2O3 — CID 50939825

IUPAC1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H12BFN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19)
InChIKeyHVYSQUFGPGJNCU-UHFFFAOYSA-N
MW286.07 g/mol
LogP1.69
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea (PubChem CID 50939825) has the molecular formula C14H12BFN2O3 and a molecular weight of 286.07 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
PubChem CID50939825
Molecular FormulaC14H12BFN2O3
Molecular Weight286.07 g/mol
Exact Mass286.09
IUPAC Name1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H12BFN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19)
InChIKeyHVYSQUFGPGJNCU-UHFFFAOYSA-N
XLogP1.69
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.07
LogP ≤ 51.69
H-Bond Donors ≤ 53
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 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea (CID 50939825) is 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea is O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
The InChIKey is HVYSQUFGPGJNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BFN2O3/c16-10-2-5-11(6-3-10)17-14(19)18-12-4-1-9-8-21-15(20)13(9)7-12/h1-7,20H,8H2,(H2,17,18,19).
What are the key properties of 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea?
1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea has a molecular weight of 286.07 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea is sourced from PubChem (CID 50939825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).