[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate

C17H15BrFNO3 — CID 8803682

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2cc(Br)ccc2F)c1
InChIInChI=1S/C17H15BrFNO3/c1-10-3-4-11(2)15(7-10)20-16(21)9-23-17(22)13-8-12(18)5-6-14(13)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyMXLZCUZYGRPRFQ-UHFFFAOYSA-N
MW380.21 g/mol
LogP4.00
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate (PubChem CID 8803682) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
PubChem CID8803682
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2cc(Br)ccc2F)c1
InChIInChI=1S/C17H15BrFNO3/c1-10-3-4-11(2)15(7-10)20-16(21)9-23-17(22)13-8-12(18)5-6-14(13)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyMXLZCUZYGRPRFQ-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534707
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542958
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-oxo-2-(pentylamino)ethyl] 5-bromo-2-fluorobenzoate
CID 55401451
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149171
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 9067571

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate (CID 8803682) is [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate is Cc1ccc(C)c(NC(=O)COC(=O)c2cc(Br)ccc2F)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is MXLZCUZYGRPRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3/c1-10-3-4-11(2)15(7-10)20-16(21)9-23-17(22)13-8-12(18)5-6-14(13)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 380.21 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 8803682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).