[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate

C17H15BrFNO3 — CID 3443290

IUPAC[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2ccccc2F)cc1C
InChIInChI=1S/C17H15BrFNO3/c1-10-7-13(18)15(8-11(10)2)20-16(21)9-23-17(22)12-5-3-4-6-14(12)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyVEGMMGXOLPEKBP-UHFFFAOYSA-N
MW380.21 g/mol
LogP4.00
Rot. Bonds4

About [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate

[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 3443290) has the molecular formula C17H15BrFNO3 and a molecular weight of 380.21 g/mol. Its IUPAC name is [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
PubChem CID3443290
Molecular FormulaC17H15BrFNO3
Molecular Weight380.21 g/mol
Exact Mass379.02
IUPAC Name[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2ccccc2F)cc1C
InChIInChI=1S/C17H15BrFNO3/c1-10-7-13(18)15(8-11(10)2)20-16(21)9-23-17(22)12-5-3-4-6-14(12)19/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyVEGMMGXOLPEKBP-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-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 9067571
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
CID 9067586
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-(2-bromoanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629644
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620033
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate (CID 3443290) is [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate is Cc1cc(Br)c(NC(=O)COC(=O)c2ccccc2F)cc1C.
What is the InChIKey of [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is VEGMMGXOLPEKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO3/c1-10-7-13(18)15(8-11(10)2)20-16(21)9-23-17(22)12-5-3-4-6-14(12)19/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate?
[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 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-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 3443290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).