methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate

C12H13F4NO2 — CID 115350555

IUPACmethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO2/c1-7(11(18)19-2)17-6-8-3-9(12(14,15)16)5-10(13)4-8/h3-5,7,17H,6H2,1-2H3
InChIKeyFGGPJTFTGWQSHV-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.50
Rot. Bonds4

About methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate

methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate (PubChem CID 115350555) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate
PubChem CID115350555
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Namemethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F4NO2/c1-7(11(18)19-2)17-6-8-3-9(12(14,15)16)5-10(13)4-8/h3-5,7,17H,6H2,1-2H3
InChIKeyFGGPJTFTGWQSHV-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-N-propan-2-ylacetamide
CID 115282732
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171481
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115350323
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-N-methylpropanamide
CID 115282805
2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]ethoxy]acetamide
CID 106235900
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate?
The IUPAC name of methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate (CID 115350555) is methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate?
The canonical SMILES for methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate is COC(=O)C(C)NCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate?
The InChIKey is FGGPJTFTGWQSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-7(11(18)19-2)17-6-8-3-9(12(14,15)16)5-10(13)4-8/h3-5,7,17H,6H2,1-2H3.
What are the key properties of methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate?
methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate has a molecular weight of 279.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate is sourced from PubChem (CID 115350555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).