4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid

C10H11BrFNO3 — CID 103232887

IUPAC4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNc1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO3/c11-6-1-2-9(8(12)3-6)13-5-7(14)4-10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16)
InChIKeyWWIUTEZMGBNEMY-UHFFFAOYSA-N
MW292.10 g/mol
LogP1.84
Rot. Bonds5

About 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid

4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid (PubChem CID 103232887) has the molecular formula C10H11BrFNO3 and a molecular weight of 292.10 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid
PubChem CID103232887
Molecular FormulaC10H11BrFNO3
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Name4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNc1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO3/c11-6-1-2-9(8(12)3-6)13-5-7(14)4-10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16)
InChIKeyWWIUTEZMGBNEMY-UHFFFAOYSA-N
XLogP1.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid (CID 103232887) is 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid is O=C(O)CC(O)CNc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid?
The InChIKey is WWIUTEZMGBNEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3/c11-6-1-2-9(8(12)3-6)13-5-7(14)4-10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid?
4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid has a molecular weight of 292.10 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-3-hydroxybutanoic acid is sourced from PubChem (CID 103232887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).