[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate

C16H13BrFNO3 — CID 8986974

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cc(F)ccc2Br)c1
InChIInChI=1S/C16H13BrFNO3/c1-10-3-2-4-12(7-10)19-15(20)9-22-16(21)13-8-11(18)5-6-14(13)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyWEBFRPXOBBOEJS-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.69
Rot. Bonds4

About [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 8986974) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID8986974
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cc(F)ccc2Br)c1
InChIInChI=1S/C16H13BrFNO3/c1-10-3-2-4-12(7-10)19-15(20)9-22-16(21)13-8-11(18)5-6-14(13)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyWEBFRPXOBBOEJS-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-methylanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46924997
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987050
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-(3-methylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624326
[2-(3-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887503
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-(3-chloroanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925028
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 46611276

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 8986974) is [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate is Cc1cccc(NC(=O)COC(=O)c2cc(F)ccc2Br)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is WEBFRPXOBBOEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-10-3-2-4-12(7-10)19-15(20)9-22-16(21)13-8-11(18)5-6-14(13)17/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-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] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8986974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).