methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate

C13H16F3NO3 — CID 63320686

IUPACmethyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)N)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-8(17)5-9-3-4-11(20-7-12(18)19-2)10(6-9)13(14,15)16/h3-4,6,8H,5,7,17H2,1-2H3
InChIKeyAQIJQRRRPMIOSU-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate

methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate (PubChem CID 63320686) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
PubChem CID63320686
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)N)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-8(17)5-9-3-4-11(20-7-12(18)19-2)10(6-9)13(14,15)16/h3-4,6,8H,5,7,17H2,1-2H3
InChIKeyAQIJQRRRPMIOSU-UHFFFAOYSA-N
XLogP2.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
1-[4-(methoxymethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 65364910
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 55205483
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
1-[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320553
2-[4-(2-aminopropyl)-2-fluorophenoxy]acetamide
CID 107693025
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
methyl 2-[2-(2-aminopropyl)-4-methoxyphenoxy]acetate
CID 54930741
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320471
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate (CID 63320686) is methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate is COC(=O)COc1ccc(CC(C)N)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate?
The InChIKey is AQIJQRRRPMIOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-8(17)5-9-3-4-11(20-7-12(18)19-2)10(6-9)13(14,15)16/h3-4,6,8H,5,7,17H2,1-2H3.
What are the key properties of methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate?
methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate has a molecular weight of 291.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 63320686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).