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

C16H13BrFNO3 — CID 7775273

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2Br)c(F)c1
InChIInChI=1S/C16H13BrFNO3/c1-10-6-7-14(13(18)8-10)19-15(20)9-22-16(21)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBXNAJAPXTQJGKF-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.69
Rot. Bonds4

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

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate (PubChem CID 7775273) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
PubChem CID7775273
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2Br)c(F)c1
InChIInChI=1S/C16H13BrFNO3/c1-10-6-7-14(13(18)8-10)19-15(20)9-22-16(21)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyBXNAJAPXTQJGKF-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-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968230
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 3443290
[2-(2-fluoroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611829
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781013
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835065
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554179
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 9067571
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23850851
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796359

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate (CID 7775273) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2Br)c(F)c1.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is BXNAJAPXTQJGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-10-6-7-14(13(18)8-10)19-15(20)9-22-16(21)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-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-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 7775273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).