3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid

C11H11F4NO3 — CID 103269167

IUPAC3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
SMILESCOc1cc(NCC(C(=O)O)C(F)(F)F)ccc1F
InChIInChI=1S/C11H11F4NO3/c1-19-9-4-6(2-3-8(9)12)16-5-7(10(17)18)11(13,14)15/h2-4,7,16H,5H2,1H3,(H,17,18)
InChIKeyFHJXQZSUFXNEAJ-UHFFFAOYSA-N
MW281.21 g/mol
LogP2.51
Rot. Bonds5

About 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid (PubChem CID 103269167) has the molecular formula C11H11F4NO3 and a molecular weight of 281.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
PubChem CID103269167
Molecular FormulaC11H11F4NO3
Molecular Weight281.21 g/mol
Exact Mass281.07
IUPAC Name3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid
SMILESCOc1cc(NCC(C(=O)O)C(F)(F)F)ccc1F
InChIInChI=1S/C11H11F4NO3/c1-19-9-4-6(2-3-8(9)12)16-5-7(10(17)18)11(13,14)15/h2-4,7,16H,5H2,1H3,(H,17,18)
InChIKeyFHJXQZSUFXNEAJ-UHFFFAOYSA-N
XLogP2.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 103233912
3-(4-fluoro-3-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114899105
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
4-[(4-fluoro-3-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 114840334
2-amino-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839711
N-carbamoyl-2-(4-fluoro-3-methoxyanilino)acetamide
CID 114839602
2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 107622049

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid (CID 103269167) is 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid is COc1cc(NCC(C(=O)O)C(F)(F)F)ccc1F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid?
The InChIKey is FHJXQZSUFXNEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO3/c1-19-9-4-6(2-3-8(9)12)16-5-7(10(17)18)11(13,14)15/h2-4,7,16H,5H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid has a molecular weight of 281.21 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-fluoro-3-methoxyanilino)methyl]propanoic acid is sourced from PubChem (CID 103269167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).