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

C9H6BrClF3NO2 — CID 117115914

IUPAC3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1c(F)c(F)c(Br)c(F)c1Cl
InChIInChI=1S/C9H6BrClF3NO2/c10-5-8(13)6(11)4(7(12)9(5)14)2(15)1-3(16)17/h2H,1,15H2,(H,16,17)
InChIKeyXWDZNQRADBCDKV-UHFFFAOYSA-N
MW332.50 g/mol
LogP2.99
Rot. Bonds3

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

3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid (PubChem CID 117115914) has the molecular formula C9H6BrClF3NO2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid
PubChem CID117115914
Molecular FormulaC9H6BrClF3NO2
Molecular Weight332.50 g/mol
Exact Mass330.92
IUPAC Name3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid
SMILESNC(CC(=O)O)c1c(F)c(F)c(Br)c(F)c1Cl
InChIInChI=1S/C9H6BrClF3NO2/c10-5-8(13)6(11)4(7(12)9(5)14)2(15)1-3(16)17/h2H,1,15H2,(H,16,17)
InChIKeyXWDZNQRADBCDKV-UHFFFAOYSA-N
XLogP2.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid (CID 117115914) is 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid is NC(CC(=O)O)c1c(F)c(F)c(Br)c(F)c1Cl.
What is the InChIKey of 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid?
The InChIKey is XWDZNQRADBCDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF3NO2/c10-5-8(13)6(11)4(7(12)9(5)14)2(15)1-3(16)17/h2H,1,15H2,(H,16,17).
What are the key properties of 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid?
3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid has a molecular weight of 332.50 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-bromo-2-chloro-3,5,6-trifluorophenyl)propanoic acid is sourced from PubChem (CID 117115914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).