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

C15H12BF3N2O3 — CID 70792049

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H12BF3N2O3/c17-15(18,19)10-2-5-11(6-3-10)20-14(22)21-12-4-1-9-8-24-16(23)13(9)7-12/h1-7,23H,8H2,(H2,20,21,22)
InChIKeyVDOUVRSQYYECKR-UHFFFAOYSA-N
MW336.08 g/mol
LogP2.57
Rot. Bonds2

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

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 70792049) has the molecular formula C15H12BF3N2O3 and a molecular weight of 336.08 g/mol. Its IUPAC name is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID70792049
Molecular FormulaC15H12BF3N2O3
Molecular Weight336.08 g/mol
Exact Mass336.09
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C15H12BF3N2O3/c17-15(18,19)10-2-5-11(6-3-10)20-14(22)21-12-4-1-9-8-24-16(23)13(9)7-12/h1-7,23H,8H2,(H2,20,21,22)
InChIKeyVDOUVRSQYYECKR-UHFFFAOYSA-N
XLogP2.57
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.08
LogP ≤ 52.57
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-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 70792049) is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is VDOUVRSQYYECKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF3N2O3/c17-15(18,19)10-2-5-11(6-3-10)20-14(22)21-12-4-1-9-8-24-16(23)13(9)7-12/h1-7,23H,8H2,(H2,20,21,22).
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 336.08 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70792049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).