3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid

C10H11BrFNO2 — CID 115051009

IUPAC3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(CF)cc1Br
InChIInChI=1S/C10H11BrFNO2/c11-8-5-7(6-12)1-2-9(8)13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyNNHGJCHJKISQLU-UHFFFAOYSA-N
MW276.11 g/mol
LogP2.81
Rot. Bonds5

About 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid

3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid (PubChem CID 115051009) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.11 g/mol. Its IUPAC name is 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid
PubChem CID115051009
Molecular FormulaC10H11BrFNO2
Molecular Weight276.11 g/mol
Exact Mass275.00
IUPAC Name3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid
SMILESO=C(O)CCNc1ccc(CF)cc1Br
InChIInChI=1S/C10H11BrFNO2/c11-8-5-7(6-12)1-2-9(8)13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyNNHGJCHJKISQLU-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid (CID 115051009) is 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid is O=C(O)CCNc1ccc(CF)cc1Br.
What is the InChIKey of 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid?
The InChIKey is NNHGJCHJKISQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c11-8-5-7(6-12)1-2-9(8)13-4-3-10(14)15/h1-2,5,13H,3-4,6H2,(H,14,15).
What are the key properties of 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid?
3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid has a molecular weight of 276.11 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(fluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 115051009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).