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

C21H13BrF3NO3 — CID 86573321

IUPAC[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
SMILESO=C(Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H13BrF3NO3/c22-15-8-11-18(29-20(28)13-4-2-1-3-5-13)17(12-15)19(27)26-16-9-6-14(7-10-16)21(23,24)25/h1-12H,(H,26,27)
InChIKeyALKYKSCORZCPGG-UHFFFAOYSA-N
MW464.24 g/mol
LogP5.94
Rot. Bonds4

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

[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate (PubChem CID 86573321) has the molecular formula C21H13BrF3NO3 and a molecular weight of 464.24 g/mol. Its IUPAC name is [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
PubChem CID86573321
Molecular FormulaC21H13BrF3NO3
Molecular Weight464.24 g/mol
Exact Mass463.00
IUPAC Name[4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
SMILESO=C(Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H13BrF3NO3/c22-15-8-11-18(29-20(28)13-4-2-1-3-5-13)17(12-15)19(27)26-16-9-6-14(7-10-16)21(23,24)25/h1-12H,(H,26,27)
InChIKeyALKYKSCORZCPGG-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

Benzofurane-7-carboxamide, 2,3-dihydro-5-bromo-N-(3-trifluoromethylphenyl)-
CID 614539
N-(4-bromophenyl)-2-methoxybenzamide
CID 531916
N-(4-bromo-2-methylphenyl)-2-methoxybenzamide
CID 873426
5-bromo-2-methoxy-3-methyl-N-(2-methylphenyl)benzamide
CID 953794
2-[(4-fluorobenzyl)oxy]-N-phenylbenzamide
CID 977943
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2369164
[2-[(4-bromophenyl)carbamoyl]phenyl] Acetate
CID 3363736
5-bromo-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 5274057
N-{4-[3-(5-bromo-2-methoxyphenyl)acryloyl]phenyl}acetamide
CID 5738109
5-Bromo-N-(3-methylphenyl)-2-[(phenylmethyl)oxy]benzamide
CID 51356954
5-Bromo-N-(3-chlorophenyl)-2-[(phenylmethyl)oxy]benzamide
CID 51356955
5-Bromo-N-(3-fluorophenyl)-2-[(phenylmethyl)oxy]benzamide
CID 69936228

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate (CID 86573321) is [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate is O=C(Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate?
The InChIKey is ALKYKSCORZCPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3NO3/c22-15-8-11-18(29-20(28)13-4-2-1-3-5-13)17(12-15)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 [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate?
[4-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 [4-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate is sourced from PubChem (CID 86573321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).