3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid

C10H10F3NO3 — CID 84706912

IUPAC3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)6-3-1-2-5(9(6)17)7(14)4-8(15)16/h1-3,7,17H,4,14H2,(H,15,16)
InChIKeyDRHUBQMRSVCNGN-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.89
Rot. Bonds3

About 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid

3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 84706912) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID84706912
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Name3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cccc(C(F)(F)F)c1O
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)6-3-1-2-5(9(6)17)7(14)4-8(15)16/h1-3,7,17H,4,14H2,(H,15,16)
InChIKeyDRHUBQMRSVCNGN-UHFFFAOYSA-N
XLogP1.89
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
3-[2-hydroxy-3-(trifluoromethyl)phenyl]butanoic acid
CID 84706479
2-[(1R)-1-amino-2-hydroxyethyl]-6-(trifluoromethyl)phenol
CID 66514473
2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol
CID 66517650
3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117455854
3-amino-3-(2-hydroxy-3-iodophenyl)propanoic acid
CID 130141983
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
CID 130041935
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid (CID 84706912) is 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid is NC(CC(=O)O)c1cccc(C(F)(F)F)c1O.
What is the InChIKey of 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is DRHUBQMRSVCNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)6-3-1-2-5(9(6)17)7(14)4-8(15)16/h1-3,7,17H,4,14H2,(H,15,16).
What are the key properties of 3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 249.19 g/mol, XLogP of 1.89, 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-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 84706912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).