3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid

C9H9ClFNO3 — CID 84697196

IUPAC3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(Cl)c(O)cc1F
InChIInChI=1S/C9H9ClFNO3/c10-5-1-4(6(11)2-8(5)13)7(12)3-9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKeyZJXWFFKWKIXGBP-UHFFFAOYSA-N
MW233.63 g/mol
LogP1.66
Rot. Bonds3

About 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid

3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid (PubChem CID 84697196) has the molecular formula C9H9ClFNO3 and a molecular weight of 233.63 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid
PubChem CID84697196
Molecular FormulaC9H9ClFNO3
Molecular Weight233.63 g/mol
Exact Mass233.03
IUPAC Name3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1cc(Cl)c(O)cc1F
InChIInChI=1S/C9H9ClFNO3/c10-5-1-4(6(11)2-8(5)13)7(12)3-9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChIKeyZJXWFFKWKIXGBP-UHFFFAOYSA-N
XLogP1.66
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid (CID 84697196) is 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid is NC(CC(=O)O)c1cc(Cl)c(O)cc1F.
What is the InChIKey of 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid?
The InChIKey is ZJXWFFKWKIXGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO3/c10-5-1-4(6(11)2-8(5)13)7(12)3-9(14)15/h1-2,7,13H,3,12H2,(H,14,15).
What are the key properties of 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid?
3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid has a molecular weight of 233.63 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-2-fluoro-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 84697196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).