methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate

C11H11F4NO3 — CID 107303971

IUPACmethyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NO3/c1-19-10(18)9(5-17)16-8-3-2-6(4-7(8)12)11(13,14)15/h2-4,9,16-17H,5H2,1H3
InChIKeyVHMVCZNQWPRHFR-UHFFFAOYSA-N
MW281.21 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate

methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate (PubChem CID 107303971) has the molecular formula C11H11F4NO3 and a molecular weight of 281.21 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
PubChem CID107303971
Molecular FormulaC11H11F4NO3
Molecular Weight281.21 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H11F4NO3/c1-19-10(18)9(5-17)16-8-3-2-6(4-7(8)12)11(13,14)15/h2-4,9,16-17H,5H2,1H3
InChIKeyVHMVCZNQWPRHFR-UHFFFAOYSA-N
XLogP1.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate 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

methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 114242293
methyl 2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 63036312
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
4-[2-fluoro-4-(trifluoromethyl)anilino]pentan-1-ol
CID 113254397
methyl 3-hydroxy-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 43405710
methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate
CID 103250822
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
methyl 3-hydroxy-2-(2-methoxyanilino)propanoate
CID 104711246
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline
CID 106231279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate (CID 107303971) is methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate is COC(=O)C(CO)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate?
The InChIKey is VHMVCZNQWPRHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO3/c1-19-10(18)9(5-17)16-8-3-2-6(4-7(8)12)11(13,14)15/h2-4,9,16-17H,5H2,1H3.
What are the key properties of methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate?
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate has a molecular weight of 281.21 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate is sourced from PubChem (CID 107303971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).