methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate

C13H16F3NO3 — CID 63949541

IUPACmethyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(CCN)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-19-12(18)5-7-20-11-3-2-9(4-6-17)8-10(11)13(14,15)16/h2-3,8H,4-7,17H2,1H3
InChIKeyXNOKGCOFPPGDSA-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.15
Rot. Bonds6

About methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate

methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate (PubChem CID 63949541) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
PubChem CID63949541
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namemethyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(CCN)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-19-12(18)5-7-20-11-3-2-9(4-6-17)8-10(11)13(14,15)16/h2-3,8H,4-7,17H2,1H3
InChIKeyXNOKGCOFPPGDSA-UHFFFAOYSA-N
XLogP2.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanamide
CID 63320724
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate
CID 150632807
methyl 4-[4-(2-aminoethyl)-2-bromophenoxy]butanoate
CID 63050299
2-[4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 63320243
2-[4-[(2S)-2-methoxypropoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 69293709
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]propanoate
CID 82007655
4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252400
1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151393915
2-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-N-ethylpropanamide
CID 63320637

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate?
The IUPAC name of methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate (CID 63949541) is methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate is COC(=O)CCOc1ccc(CCN)cc1C(F)(F)F.
What is the InChIKey of methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate?
The InChIKey is XNOKGCOFPPGDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-19-12(18)5-7-20-11-3-2-9(4-6-17)8-10(11)13(14,15)16/h2-3,8H,4-7,17H2,1H3.
What are the key properties of methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate?
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate has a molecular weight of 291.27 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate is sourced from PubChem (CID 63949541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).