[4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate

C16H13BrF2N2O3 — CID 170876053

IUPAC[4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate
SMILESNC(=O)CC(N)c1cc(Br)ccc1OC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H13BrF2N2O3/c17-8-4-5-13(9(6-8)12(20)7-14(21)22)24-16(23)15-10(18)2-1-3-11(15)19/h1-6,12H,7,20H2,(H2,21,22)
InChIKeyRWYSTVMHNMUHEH-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.82
Rot. Bonds5

About [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate

[4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate (PubChem CID 170876053) has the molecular formula C16H13BrF2N2O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate
PubChem CID170876053
Molecular FormulaC16H13BrF2N2O3
Molecular Weight399.19 g/mol
Exact Mass398.01
IUPAC Name[4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate
SMILESNC(=O)CC(N)c1cc(Br)ccc1OC(=O)c1c(F)cccc1F
InChIInChI=1S/C16H13BrF2N2O3/c17-8-4-5-13(9(6-8)12(20)7-14(21)22)24-16(23)15-10(18)2-1-3-11(15)19/h1-6,12H,7,20H2,(H2,21,22)
InChIKeyRWYSTVMHNMUHEH-UHFFFAOYSA-N
XLogP2.82
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
3-amino-3-[3,5-dichloro-2-(2,6-difluorobenzoyl)oxyphenyl]propanoic acid
CID 170872628
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
CID 117483188
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
2-(2,4-dibromophenoxy)-6-fluorobenzoic acid
CID 79511667
(1S)-1-(5-bromo-2-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171201580
ethyl 2,6-difluorobenzoate
CID 519631
2-(5-bromo-2-fluorophenyl)-2-chloroacetamide
CID 62226242
ethyl 5-amino-5-(5-bromo-2-ethoxyphenyl)-3-methylpentanoate
CID 62942372

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate?
The IUPAC name of [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate (CID 170876053) is [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate.
What is the SMILES notation for [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate?
The canonical SMILES for [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate is NC(=O)CC(N)c1cc(Br)ccc1OC(=O)c1c(F)cccc1F.
What is the InChIKey of [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate?
The InChIKey is RWYSTVMHNMUHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2N2O3/c17-8-4-5-13(9(6-8)12(20)7-14(21)22)24-16(23)15-10(18)2-1-3-11(15)19/h1-6,12H,7,20H2,(H2,21,22).
What are the key properties of [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate?
[4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate has a molecular weight of 399.19 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(1,3-diamino-3-oxopropyl)phenyl] 2,6-difluorobenzoate is sourced from PubChem (CID 170876053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).