[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C16H12BrClFNO3 — CID 8837297

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClFNO3/c17-14-7-12(19)5-6-13(14)16(22)23-9-15(21)20-8-10-1-3-11(18)4-2-10/h1-7H,8-9H2,(H,20,21)
InChIKeyLAZZTPQLHGZGIV-UHFFFAOYSA-N
MW400.63 g/mol
LogP3.71
Rot. Bonds5

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837297) has the molecular formula C16H12BrClFNO3 and a molecular weight of 400.63 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837297
Molecular FormulaC16H12BrClFNO3
Molecular Weight400.63 g/mol
Exact Mass398.97
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClFNO3/c17-14-7-12(19)5-6-13(14)16(22)23-9-15(21)20-8-10-1-3-11(18)4-2-10/h1-7H,8-9H2,(H,20,21)
InChIKeyLAZZTPQLHGZGIV-UHFFFAOYSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837292
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2338039
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837401
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837303
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837578
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate
CID 50929815
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 8837297) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1Br)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is LAZZTPQLHGZGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO3/c17-14-7-12(19)5-6-13(14)16(22)23-9-15(21)20-8-10-1-3-11(18)4-2-10/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 400.63 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).