3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid

C9H8F3NO3 — CID 117341512

IUPAC3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1c(O)c(F)cc(F)c1F
InChIInChI=1S/C9H8F3NO3/c10-3-1-4(11)9(16)7(8(3)12)5(13)2-6(14)15/h1,5,16H,2,13H2,(H,14,15)
InChIKeyPAEZPHKNCFVERP-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.28
Rot. Bonds3

About 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid

3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid (PubChem CID 117341512) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
PubChem CID117341512
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
SMILESNC(CC(=O)O)c1c(O)c(F)cc(F)c1F
InChIInChI=1S/C9H8F3NO3/c10-3-1-4(11)9(16)7(8(3)12)5(13)2-6(14)15/h1,5,16H,2,13H2,(H,14,15)
InChIKeyPAEZPHKNCFVERP-UHFFFAOYSA-N
XLogP1.28
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(2,3,6-trifluorophenyl)propanoic acid;hydrochloride
CID 162344590
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260
3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
CID 117418255
4-amino-4-(2,3-difluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117406577
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
4-(1-amino-2-carboxyethyl)-2,3,5,6-tetrafluorobenzoic acid
CID 117451112
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-amino-3-(2,3-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359464
3-amino-3-(2-chloro-6-fluoro-3-hydroxyphenyl)propanoic acid
CID 84796514

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid (CID 117341512) is 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid is NC(CC(=O)O)c1c(O)c(F)cc(F)c1F.
What is the InChIKey of 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid?
The InChIKey is PAEZPHKNCFVERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-3-1-4(11)9(16)7(8(3)12)5(13)2-6(14)15/h1,5,16H,2,13H2,(H,14,15).
What are the key properties of 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid?
3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid has a molecular weight of 235.16 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 117341512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).