[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate

C16H13BrFNO3 — CID 2512939

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2F)ccc1Br
InChIInChI=1S/C16H13BrFNO3/c1-10-8-11(6-7-13(10)17)19-15(20)9-22-16(21)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyQAOMKISOGZIWMT-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.69
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2512939) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
PubChem CID2512939
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2F)ccc1Br
InChIInChI=1S/C16H13BrFNO3/c1-10-8-11(6-7-13(10)17)19-15(20)9-22-16(21)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyQAOMKISOGZIWMT-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 9067571
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-anilinobenzoate
CID 3287934
[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 3443290
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
[2-(3-methoxyanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2427280
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619845
ethyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]benzoate
CID 109010868
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247656

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate (CID 2512939) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate is Cc1cc(NC(=O)COC(=O)c2ccccc2F)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is QAOMKISOGZIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-10-8-11(6-7-13(10)17)19-15(20)9-22-16(21)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 366.19 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 2512939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).