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

C15H12BF3N2O3 — CID 50939696

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H12BF3N2O3/c17-15(18,19)11-3-1-2-4-13(11)21-14(22)20-10-6-5-9-8-24-16(23)12(9)7-10/h1-7,23H,8H2,(H2,20,21,22)
InChIKeyLUHYSMRYEBOZKA-UHFFFAOYSA-N
MW336.08 g/mol
LogP2.57
Rot. Bonds2

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

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 50939696) 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-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID50939696
Molecular FormulaC15H12BF3N2O3
Molecular Weight336.08 g/mol
Exact Mass336.09
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc2c(c1)B(O)OC2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H12BF3N2O3/c17-15(18,19)11-3-1-2-4-13(11)21-14(22)20-10-6-5-9-8-24-16(23)12(9)7-10/h1-7,23H,8H2,(H2,20,21,22)
InChIKeyLUHYSMRYEBOZKA-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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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
1-(3-iodophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61400274
1-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 71062758
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl] acetate
CID 108865068
1-(1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 971367
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 50939696) is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc2c(c1)B(O)OC2)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is LUHYSMRYEBOZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF3N2O3/c17-15(18,19)11-3-1-2-4-13(11)21-14(22)20-10-6-5-9-8-24-16(23)12(9)7-10/h1-7,23H,8H2,(H2,20,21,22).
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-3-[2-(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-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50939696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).