methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate

C16H11BrF3NO4 — CID 99793528

IUPACmethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H11BrF3NO4/c1-24-15(23)10-4-2-9(3-5-10)14(22)21-12-7-6-11(17)8-13(12)25-16(18,19)20/h2-8H,1H3,(H,21,22)
InChIKeyGJITUPKLLSWYCW-UHFFFAOYSA-N
MW418.17 g/mol
LogP4.39
Rot. Bonds4

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

methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate (PubChem CID 99793528) has the molecular formula C16H11BrF3NO4 and a molecular weight of 418.17 g/mol. Its IUPAC name is methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
PubChem CID99793528
Molecular FormulaC16H11BrF3NO4
Molecular Weight418.17 g/mol
Exact Mass416.98
IUPAC Namemethyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H11BrF3NO4/c1-24-15(23)10-4-2-9(3-5-10)14(22)21-12-7-6-11(17)8-13(12)25-16(18,19)20/h2-8H,1H3,(H,21,22)
InChIKeyGJITUPKLLSWYCW-UHFFFAOYSA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.17
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-methoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 55905383
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103193670
2-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]butanamide
CID 103193041
5-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 103193605
N-(4-bromo-2-diethoxyphosphanylphenyl)-4-(trifluoromethoxy)benzamide
CID 71174212
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]benzoate
CID 3863596
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(2-methoxyethyl)thiourea
CID 103193046
1-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
CID 123231356
N-(4-bromo-2-methoxyphenyl)pyridine-4-carboxamide
CID 2174953

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate (CID 99793528) is methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(Br)cc2OC(F)(F)F)cc1.
What is the InChIKey of methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate?
The InChIKey is GJITUPKLLSWYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO4/c1-24-15(23)10-4-2-9(3-5-10)14(22)21-12-7-6-11(17)8-13(12)25-16(18,19)20/h2-8H,1H3,(H,21,22).
What are the key properties of methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate?
methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate has a molecular weight of 418.17 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 99793528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).