[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate

C21H13BrF3NO3 — CID 86576946

IUPAC[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
SMILESO=C(Oc1cc(Br)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H13BrF3NO3/c22-15-8-11-17(18(12-15)29-20(28)13-4-2-1-3-5-13)19(27)26-16-9-6-14(7-10-16)21(23,24)25/h1-12H,(H,26,27)
InChIKeyQBJFZQQEOFAPHD-UHFFFAOYSA-N
MW464.24 g/mol
LogP5.94
Rot. Bonds4

About [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate

[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate (PubChem CID 86576946) has the molecular formula C21H13BrF3NO3 and a molecular weight of 464.24 g/mol. Its IUPAC name is [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate.

Molecular Properties

Compound Name[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
PubChem CID86576946
Molecular FormulaC21H13BrF3NO3
Molecular Weight464.24 g/mol
Exact Mass463.00
IUPAC Name[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
SMILESO=C(Oc1cc(Br)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H13BrF3NO3/c22-15-8-11-17(18(12-15)29-20(28)13-4-2-1-3-5-13)19(27)26-16-9-6-14(7-10-16)21(23,24)25/h1-12H,(H,26,27)
InChIKeyQBJFZQQEOFAPHD-UHFFFAOYSA-N
XLogP5.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.24
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)phenoxy]benzoyl]amino]benzoic acid
CID 138748534
5-bromo-2-propan-2-yloxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43887269
N-[3-bromo-5-(trifluoromethyl)phenyl]benzamide
CID 65490452
[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] benzoate
CID 86575054
(5-bromo-2-butanoylphenyl) benzoate
CID 141249988
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916
2-amino-4-bromo-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 90317223
4-[(4-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 24703063
(4-benzamidophenyl) benzoate
CID 569583
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
CID 599426

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate?
The IUPAC name of [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate (CID 86576946) is [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate.
What is the SMILES notation for [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate?
The canonical SMILES for [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate is O=C(Oc1cc(Br)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate?
The InChIKey is QBJFZQQEOFAPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3NO3/c22-15-8-11-17(18(12-15)29-20(28)13-4-2-1-3-5-13)19(27)26-16-9-6-14(7-10-16)21(23,24)25/h1-12H,(H,26,27).
What are the key properties of [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate?
[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate has a molecular weight of 464.24 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate is sourced from PubChem (CID 86576946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).