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

C9H6BrF4NO2 — CID 117116283

IUPAC3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C9H6BrF4NO2/c10-4-7(13)5(11)3(6(12)8(4)14)2(1-15)9(16)17/h2H,1,15H2,(H,16,17)
InChIKeyVWJYOWLHSPBJQZ-UHFFFAOYSA-N
MW316.05 g/mol
LogP2.13
Rot. Bonds3

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

3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid (PubChem CID 117116283) has the molecular formula C9H6BrF4NO2 and a molecular weight of 316.05 g/mol. Its IUPAC name is 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
PubChem CID117116283
Molecular FormulaC9H6BrF4NO2
Molecular Weight316.05 g/mol
Exact Mass314.95
IUPAC Name3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C9H6BrF4NO2/c10-4-7(13)5(11)3(6(12)8(4)14)2(1-15)9(16)17/h2H,1,15H2,(H,16,17)
InChIKeyVWJYOWLHSPBJQZ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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

3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
CID 117477821
2-(4-bromo-2,3,5,6-tetrafluorophenyl)propan-1-amine
CID 115113262
3-amino-2-(3-bromo-2-fluoro-5,6-dimethylphenyl)propanoic acid
CID 117468277
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 84785065
3-amino-2-[2-bromo-6-(trifluoromethyl)phenyl]propanoic acid
CID 117496566
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
2-amino-3-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117115250
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid
CID 117413939
3-amino-2-(2-chloro-6-fluoro-4-hydroxyphenyl)propanoic acid
CID 84796511
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid?
The IUPAC name of 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid (CID 117116283) is 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid is NCC(C(=O)O)c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid?
The InChIKey is VWJYOWLHSPBJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF4NO2/c10-4-7(13)5(11)3(6(12)8(4)14)2(1-15)9(16)17/h2H,1,15H2,(H,16,17).
What are the key properties of 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid?
3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid has a molecular weight of 316.05 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-bromo-2,3,5,6-tetrafluorophenyl)propanoic acid is sourced from PubChem (CID 117116283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).