[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate

C16H13BrFNO3 — CID 2495357

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1F
InChIInChI=1S/C16H13BrFNO3/c1-10-5-6-13(8-14(10)18)19-15(20)9-22-16(21)11-3-2-4-12(17)7-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOXBBCAPODKVYMX-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.69
Rot. Bonds4

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate (PubChem CID 2495357) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
PubChem CID2495357
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1F
InChIInChI=1S/C16H13BrFNO3/c1-10-5-6-13(8-14(10)18)19-15(20)9-22-16(21)11-3-2-4-12(17)7-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOXBBCAPODKVYMX-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-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628078
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582184
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582246
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386855

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate (CID 2495357) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is OXBBCAPODKVYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-10-5-6-13(8-14(10)18)19-15(20)9-22-16(21)11-3-2-4-12(17)7-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate 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-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 2495357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).