[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate

C16H12BrF2NO3 — CID 50929658

IUPAC[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)NCc1ccccc1Br
InChIInChI=1S/C16H12BrF2NO3/c17-14-4-2-1-3-10(14)8-20-15(21)9-23-16(22)11-5-12(18)7-13(19)6-11/h1-7H,8-9H2,(H,20,21)
InChIKeyBCGNLUFAGZKZNZ-UHFFFAOYSA-N
MW384.18 g/mol
LogP3.20
Rot. Bonds5

About [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate

[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 50929658) has the molecular formula C16H12BrF2NO3 and a molecular weight of 384.18 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID50929658
Molecular FormulaC16H12BrF2NO3
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)NCc1ccccc1Br
InChIInChI=1S/C16H12BrF2NO3/c17-14-4-2-1-3-10(14)8-20-15(21)9-23-16(22)11-5-12(18)7-13(19)6-11/h1-7H,8-9H2,(H,20,21)
InChIKeyBCGNLUFAGZKZNZ-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 71820721
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 71820762
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 71823351
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-5-fluoro-4-hydroxybenzoate
CID 99799793
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 50929762
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-bromobenzoate
CID 7959943
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-oxo-2-(prop-2-ynylamino)ethyl] 3,5-difluorobenzoate
CID 8807791

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate (CID 50929658) is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate is O=C(COC(=O)c1cc(F)cc(F)c1)NCc1ccccc1Br.
What is the InChIKey of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is BCGNLUFAGZKZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO3/c17-14-4-2-1-3-10(14)8-20-15(21)9-23-16(22)11-5-12(18)7-13(19)6-11/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate?
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate has a molecular weight of 384.18 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 50929658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).