2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid

C13H13F3N2O4 — CID 120537771

IUPAC2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)CC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)7-17-10(19)6-11(20)18-9-3-1-8(2-4-9)5-12(21)22/h1-4H,5-7H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeySIDAQVBGNWMWTL-UHFFFAOYSA-N
MW318.25 g/mol
LogP1.32
Rot. Bonds6

About 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid

2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid (PubChem CID 120537771) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid
PubChem CID120537771
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)CC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)7-17-10(19)6-11(20)18-9-3-1-8(2-4-9)5-12(21)22/h1-4H,5-7H2,(H,17,19)(H,18,20)(H,21,22)
InChIKeySIDAQVBGNWMWTL-UHFFFAOYSA-N
XLogP1.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]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

2-(4-acetamidophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 9263287
2-[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120537754
4-[[2-(4-phenylphenyl)acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 46803416
2-[4-(bromomethyl)phenyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 139330806
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
CID 127562090
5-methyl-N-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1,2-oxazole-4-carboxamide
CID 71806329
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
(Z)-4-[4-(carboxymethyl)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82036832
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9252800
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3,3,3-trifluoropropanamide
CID 62303741
2-[4-[(2-naphthalen-2-ylacetyl)amino]phenyl]acetic acid
CID 6461297

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid (CID 120537771) is 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)CC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid?
The InChIKey is SIDAQVBGNWMWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)7-17-10(19)6-11(20)18-9-3-1-8(2-4-9)5-12(21)22/h1-4H,5-7H2,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid?
2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid has a molecular weight of 318.25 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 120537771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).