3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid

C13H15F3N2O6 — CID 120913188

IUPAC3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)c([N+](=O)[O-])cc1OCC(F)(F)F
InChIInChI=1S/C13H15F3N2O6/c1-23-10-4-8(6-17-3-2-12(19)20)9(18(21)22)5-11(10)24-7-13(14,15)16/h4-5,17H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyLPUDEUYCJJWUKY-UHFFFAOYSA-N
MW352.27 g/mol
LogP2.11
Rot. Bonds9

About 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid

3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid (PubChem CID 120913188) has the molecular formula C13H15F3N2O6 and a molecular weight of 352.27 g/mol. Its IUPAC name is 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
PubChem CID120913188
Molecular FormulaC13H15F3N2O6
Molecular Weight352.27 g/mol
Exact Mass352.09
IUPAC Name3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
SMILESCOc1cc(CNCCC(=O)O)c([N+](=O)[O-])cc1OCC(F)(F)F
InChIInChI=1S/C13H15F3N2O6/c1-23-10-4-8(6-17-3-2-12(19)20)9(18(21)22)5-11(10)24-7-13(14,15)16/h4-5,17H,2-3,6-7H2,1H3,(H,19,20)
InChIKeyLPUDEUYCJJWUKY-UHFFFAOYSA-N
XLogP2.11
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic 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

N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine
CID 119122243
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
1-(chloromethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705225
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705226
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46603471
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-sulfanylbutanamide
CID 89253886
methyl 2-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylamino]acetate
CID 154627481

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid (CID 120913188) is 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid is COc1cc(CNCCC(=O)O)c([N+](=O)[O-])cc1OCC(F)(F)F.
What is the InChIKey of 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The InChIKey is LPUDEUYCJJWUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O6/c1-23-10-4-8(6-17-3-2-12(19)20)9(18(21)22)5-11(10)24-7-13(14,15)16/h4-5,17H,2-3,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid has a molecular weight of 352.27 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 120913188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).