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

C16H13BrFNO3 — CID 9387784

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C16H13BrFNO3/c1-10-3-2-4-12(7-10)19-15(20)9-22-16(21)13-6-5-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyQXRATRRREUGTCR-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.69
Rot. Bonds4

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

[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9387784) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9387784
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C16H13BrFNO3/c1-10-3-2-4-12(7-10)19-15(20)9-22-16(21)13-6-5-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyQXRATRRREUGTCR-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-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887503
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-(3-methylanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46924997
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388125
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9387784) is [2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is Cc1cccc(NC(=O)COC(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is QXRATRRREUGTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-10-3-2-4-12(7-10)19-15(20)9-22-16(21)13-6-5-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-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-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9387784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).