3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid

C10H9F3N2O3 — CID 110480197

IUPAC3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESNc1cc(C(F)(F)F)ccc1NC(=O)CC(=O)O
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)5-1-2-7(6(14)3-5)15-8(16)4-9(17)18/h1-3H,4,14H2,(H,15,16)(H,17,18)
InChIKeyCYYYATYUQXXOJT-UHFFFAOYSA-N
MW262.19 g/mol
LogP1.70
Rot. Bonds3

About 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid

3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid (PubChem CID 110480197) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
PubChem CID110480197
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESNc1cc(C(F)(F)F)ccc1NC(=O)CC(=O)O
InChIInChI=1S/C10H9F3N2O3/c11-10(12,13)5-1-2-7(6(14)3-5)15-8(16)4-9(17)18/h1-3H,4,14H2,(H,15,16)(H,17,18)
InChIKeyCYYYATYUQXXOJT-UHFFFAOYSA-N
XLogP1.70
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 63049503
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(dimethylamino)acetamide
CID 16785588
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
N-[2-amino-4-(trifluoromethyl)phenyl]benzamide
CID 16775395
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-cyclopropylethoxy)acetamide
CID 106199882
N-[2-amino-4-(trifluoromethyl)phenyl]-3-propan-2-ylsulfanylpropanamide
CID 60886809
N-[2-amino-4-(trifluoromethyl)phenyl]-2-[methyl(propyl)amino]acetamide
CID 43270870
3-[2-amino-4-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79153883
3-[2-amino-4-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 79152321
N-[2-amino-4-(trifluoromethyl)phenyl]-3-cyclobutyloxypropanamide
CID 62116305
3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21260376
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid (CID 110480197) is 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid is Nc1cc(C(F)(F)F)ccc1NC(=O)CC(=O)O.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The InChIKey is CYYYATYUQXXOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c11-10(12,13)5-1-2-7(6(14)3-5)15-8(16)4-9(17)18/h1-3H,4,14H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid?
3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid has a molecular weight of 262.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 110480197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).