2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid

C9H6BrF4NO2 — CID 117115250

IUPAC2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
SMILESNC(Cc1c(F)c(F)c(Br)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6BrF4NO2/c10-4-7(13)5(11)2(6(12)8(4)14)1-3(15)9(16)17/h3H,1,15H2,(H,16,17)
InChIKeyRVGFNNZXWKILBS-UHFFFAOYSA-N
MW316.05 g/mol
LogP1.96
Rot. Bonds3

About 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid

2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid (PubChem CID 117115250) has the molecular formula C9H6BrF4NO2 and a molecular weight of 316.05 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
PubChem CID117115250
Molecular FormulaC9H6BrF4NO2
Molecular Weight316.05 g/mol
Exact Mass314.95
IUPAC Name2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
SMILESNC(Cc1c(F)c(F)c(Br)c(F)c1F)C(=O)O
InChIInChI=1S/C9H6BrF4NO2/c10-4-7(13)5(11)2(6(12)8(4)14)1-3(15)9(16)17/h3H,1,15H2,(H,16,17)
InChIKeyRVGFNNZXWKILBS-UHFFFAOYSA-N
XLogP1.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(3-bromo-2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117494622
2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
CID 117477835
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetic acid
CID 4562803
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
(2S)-2-amino-3-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 131883206
2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 101254034
2-amino-3-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)propanoic acid
CID 117471347
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
(2R)-2-amino-3-(2-bromo-6-hydroxyphenyl)propanoic acid
CID 96589023

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid (CID 117115250) is 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid is NC(Cc1c(F)c(F)c(Br)c(F)c1F)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid?
The InChIKey is RVGFNNZXWKILBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF4NO2/c10-4-7(13)5(11)2(6(12)8(4)14)1-3(15)9(16)17/h3H,1,15H2,(H,16,17).
What are the key properties of 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid?
2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid has a molecular weight of 316.05 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid is sourced from PubChem (CID 117115250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).