2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid

C15H12Br2FNO2 — CID 82955551

IUPAC2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid
SMILESCC(Nc1cccc(Br)c1)(C(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C15H12Br2FNO2/c1-15(14(20)21,12-6-5-10(17)8-13(12)18)19-11-4-2-3-9(16)7-11/h2-8,19H,1H3,(H,20,21)
InChIKeyQKRVUZISSCUJGV-UHFFFAOYSA-N
MW417.07 g/mol
LogP4.76
Rot. Bonds4

About 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid

2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid (PubChem CID 82955551) has the molecular formula C15H12Br2FNO2 and a molecular weight of 417.07 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid
PubChem CID82955551
Molecular FormulaC15H12Br2FNO2
Molecular Weight417.07 g/mol
Exact Mass414.92
IUPAC Name2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid
SMILESCC(Nc1cccc(Br)c1)(C(=O)O)c1ccc(Br)cc1F
InChIInChI=1S/C15H12Br2FNO2/c1-15(14(20)21,12-6-5-10(17)8-13(12)18)19-11-4-2-3-9(16)7-11/h2-8,19H,1H3,(H,20,21)
InChIKeyQKRVUZISSCUJGV-UHFFFAOYSA-N
XLogP4.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.07
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid?
The IUPAC name of 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid (CID 82955551) is 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid is CC(Nc1cccc(Br)c1)(C(=O)O)c1ccc(Br)cc1F.
What is the InChIKey of 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid?
The InChIKey is QKRVUZISSCUJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2FNO2/c1-15(14(20)21,12-6-5-10(17)8-13(12)18)19-11-4-2-3-9(16)7-11/h2-8,19H,1H3,(H,20,21).
What are the key properties of 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid?
2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid has a molecular weight of 417.07 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-(4-bromo-2-fluorophenyl)propanoic acid is sourced from PubChem (CID 82955551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).