2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid

C10H8BrFN2O2 — CID 107532789

IUPAC2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid
SMILESCC(Nc1ccc(C#N)c(Br)c1F)C(=O)O
InChIInChI=1S/C10H8BrFN2O2/c1-5(10(15)16)14-7-3-2-6(4-13)8(11)9(7)12/h2-3,5,14H,1H3,(H,15,16)
InChIKeyRWLBYNMIJUYVCU-UHFFFAOYSA-N
MW287.09 g/mol
LogP2.34
Rot. Bonds3

About 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid

2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid (PubChem CID 107532789) has the molecular formula C10H8BrFN2O2 and a molecular weight of 287.09 g/mol. Its IUPAC name is 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid
PubChem CID107532789
Molecular FormulaC10H8BrFN2O2
Molecular Weight287.09 g/mol
Exact Mass285.98
IUPAC Name2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid
SMILESCC(Nc1ccc(C#N)c(Br)c1F)C(=O)O
InChIInChI=1S/C10H8BrFN2O2/c1-5(10(15)16)14-7-3-2-6(4-13)8(11)9(7)12/h2-3,5,14H,1H3,(H,15,16)
InChIKeyRWLBYNMIJUYVCU-UHFFFAOYSA-N
XLogP2.34
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.09
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid?
The IUPAC name of 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid (CID 107532789) is 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid.
What is the SMILES notation for 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid?
The canonical SMILES for 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid is CC(Nc1ccc(C#N)c(Br)c1F)C(=O)O.
What is the InChIKey of 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid?
The InChIKey is RWLBYNMIJUYVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2O2/c1-5(10(15)16)14-7-3-2-6(4-13)8(11)9(7)12/h2-3,5,14H,1H3,(H,15,16).
What are the key properties of 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid?
2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid has a molecular weight of 287.09 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-cyano-2-fluoroanilino)propanoic acid is sourced from PubChem (CID 107532789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).