(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid

C9H9F3N2O2 — CID 66512963

IUPAC(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid
SMILESNc1ccc([C@H](N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)5-3-4(1-2-6(5)13)7(14)8(15)16/h1-3,7H,13-14H2,(H,15,16)/t7-/m0/s1
InChIKeyZNVQJTGNQDYGRZ-ZETCQYMHSA-N
MW234.18 g/mol
LogP1.37
Rot. Bonds2

About (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid

(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 66512963) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID66512963
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid
SMILESNc1ccc([C@H](N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)5-3-4(1-2-6(5)13)7(14)8(15)16/h1-3,7H,13-14H2,(H,15,16)/t7-/m0/s1
InChIKeyZNVQJTGNQDYGRZ-ZETCQYMHSA-N
XLogP1.37
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-amino-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878324
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
2-amino-2-(4-amino-3-cyanophenyl)acetic acid
CID 77127940
2-amino-2-(3,4-difluorophenyl)acetic acid;hydrochloride
CID 24730258
1-[4-amino-3-(trifluoromethyl)anilino]ethenol
CID 143635678
3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870879
S-[3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822583
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
2-amino-2-[3-bromo-4-(fluoromethyl)phenyl]acetic acid
CID 84710656
methyl 4-[1-[4-amino-3-(trifluoromethyl)phenoxy]ethyl]benzoate
CID 89382606
4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 161352173
4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid
CID 141131986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid (CID 66512963) is (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid is Nc1ccc([C@H](N)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is ZNVQJTGNQDYGRZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)5-3-4(1-2-6(5)13)7(14)8(15)16/h1-3,7H,13-14H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid?
(2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 234.18 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-amino-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 66512963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).