3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid

C11H10F3NO5 — CID 103372373

IUPAC3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
SMILESCc1cccc([N+](=O)[O-])c1OCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H10F3NO5/c1-6-3-2-4-8(15(18)19)9(6)20-5-7(10(16)17)11(12,13)14/h2-4,7H,5H2,1H3,(H,16,17)
InChIKeyIGSOKVZZYLAXSX-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.55
Rot. Bonds5

About 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid

3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid (PubChem CID 103372373) has the molecular formula C11H10F3NO5 and a molecular weight of 293.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
PubChem CID103372373
Molecular FormulaC11H10F3NO5
Molecular Weight293.20 g/mol
Exact Mass293.05
IUPAC Name3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
SMILESCc1cccc([N+](=O)[O-])c1OCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H10F3NO5/c1-6-3-2-4-8(15(18)19)9(6)20-5-7(10(16)17)11(12,13)14/h2-4,7H,5H2,1H3,(H,16,17)
InChIKeyIGSOKVZZYLAXSX-UHFFFAOYSA-N
XLogP2.55
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]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

2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372356
1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
CID 104863830
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-[2-(2-methyl-6-nitrophenoxy)ethoxy]propanenitrile
CID 114266217
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
3-(2-chloro-6-nitrophenoxy)-4,4,4-trifluorobutanoic acid
CID 107718912
3,3,3-trifluoro-2-[(4-methylindol-1-yl)methyl]propanoic acid
CID 113259084
2-[(2-bromo-3-nitrophenoxy)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370508

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid (CID 103372373) is 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid is Cc1cccc([N+](=O)[O-])c1OCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid?
The InChIKey is IGSOKVZZYLAXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO5/c1-6-3-2-4-8(15(18)19)9(6)20-5-7(10(16)17)11(12,13)14/h2-4,7H,5H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid has a molecular weight of 293.20 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid is sourced from PubChem (CID 103372373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).