[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid

C14H11BF3NO3 — CID 44717648

IUPAC[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccc(B(O)O)cc1
InChIInChI=1S/C14H11BF3NO3/c16-14(17,18)11-3-1-2-4-12(11)19-13(20)9-5-7-10(8-6-9)15(21)22/h1-8,21-22H,(H,19,20)
InChIKeyGMSZJSZMTXJQRP-UHFFFAOYSA-N
MW309.05 g/mol
LogP1.64
Rot. Bonds3

About [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid

[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid (PubChem CID 44717648) has the molecular formula C14H11BF3NO3 and a molecular weight of 309.05 g/mol. Its IUPAC name is [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid
PubChem CID44717648
Molecular FormulaC14H11BF3NO3
Molecular Weight309.05 g/mol
Exact Mass309.08
IUPAC Name[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccc(B(O)O)cc1
InChIInChI=1S/C14H11BF3NO3/c16-14(17,18)11-3-1-2-4-12(11)19-13(20)9-5-7-10(8-6-9)15(21)22/h1-8,21-22H,(H,19,20)
InChIKeyGMSZJSZMTXJQRP-UHFFFAOYSA-N
XLogP1.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.05
LogP ≤ 51.64
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

4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
4-phenoxy-N-[2-(trifluoromethyl)phenyl]benzamide
CID 16651583
N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756505
3,5-diamino-N-[2-(trifluoromethyl)phenyl]benzamide
CID 61091393
4-(dimethylsulfamoyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2474371
4-(1,3-dioxoisoindol-2-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 1188867
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
4-hydroxy-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 107676526
4-amino-3-fluoro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 62679068
4-[dimethylsulfamoyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 92664146
4-N-(4-methyl-1,3-thiazol-2-yl)-1-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 145489343
4-(2-oxopyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 93174619

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid (CID 44717648) is [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid is O=C(Nc1ccccc1C(F)(F)F)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid?
The InChIKey is GMSZJSZMTXJQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BF3NO3/c16-14(17,18)11-3-1-2-4-12(11)19-13(20)9-5-7-10(8-6-9)15(21)22/h1-8,21-22H,(H,19,20).
What are the key properties of [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid?
[4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid has a molecular weight of 309.05 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 44717648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).