2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid

C9H8F3NO3 — CID 66207167

IUPAC2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESNC(C(=O)O)C(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H8F3NO3/c10-4-1-3(2-5(11)6(4)12)8(14)7(13)9(15)16/h1-2,7-8,14H,13H2,(H,15,16)
InChIKeyHQPYFBAGAAQCOL-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.55
Rot. Bonds3

About 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid

2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 66207167) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID66207167
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESNC(C(=O)O)C(O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H8F3NO3/c10-4-1-3(2-5(11)6(4)12)8(14)7(13)9(15)16/h1-2,7-8,14H,13H2,(H,15,16)
InChIKeyHQPYFBAGAAQCOL-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 170823796
(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid
CID 167713944
2-amino-3-(3-bromo-5-fluorophenyl)-3-hydroxypropanoic acid
CID 130641311
2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
CID 81155550
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
2-hydroxy-2-(3,4,5-trifluorophenyl)acetamide
CID 63076320
2-amino-3-(2,3-difluorophenyl)-3-hydroxypropanoic acid
CID 66204310
2-amino-3-hydroxy-3-pyrimidin-5-ylpropanoic acid
CID 131186284
2-amino-2-(3-amino-4,5-difluorophenyl)acetic acid
CID 117115072
2-[3-(difluoromethyl)-4,5-difluorophenyl]-2-hydroxyacetic acid
CID 131574789
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
2-amino-3-hydroxy-3-(5-methylthiophen-3-yl)propanoic acid
CID 130639383

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid (CID 66207167) is 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid is NC(C(=O)O)C(O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is HQPYFBAGAAQCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-4-1-3(2-5(11)6(4)12)8(14)7(13)9(15)16/h1-2,7-8,14H,13H2,(H,15,16).
What are the key properties of 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid?
2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 235.16 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 66207167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).