methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate

C14H18F3NO3 — CID 106706861

IUPACmethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(CN)(COCC(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C14H18F3NO3/c1-10-4-3-5-11(6-10)13(7-18,12(19)20-2)8-21-9-14(15,16)17/h3-6H,7-9,18H2,1-2H3
InChIKeyIXPZSSSYIYNJCY-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.94
Rot. Bonds6

About methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate

methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 106706861) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
PubChem CID106706861
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Namemethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(CN)(COCC(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C14H18F3NO3/c1-10-4-3-5-11(6-10)13(7-18,12(19)20-2)8-21-9-14(15,16)17/h3-6H,7-9,18H2,1-2H3
InChIKeyIXPZSSSYIYNJCY-UHFFFAOYSA-N
XLogP1.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate 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 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
methyl 2-(aminomethyl)-5-ethoxy-2-(3-methylphenyl)pentanoate
CID 106509370
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706864
2-(aminomethyl)-3-methoxy-2-(3-methylphenyl)propanoic acid
CID 106490721
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
CID 106490768
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
CID 59382405
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
ethyl 2-(aminomethyl)-2-(3-methylphenyl)-3-thiophen-2-ylpropanoate
CID 106490696
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate (CID 106706861) is methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate is COC(=O)C(CN)(COCC(F)(F)F)c1cccc(C)c1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is IXPZSSSYIYNJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-10-4-3-5-11(6-10)13(7-18,12(19)20-2)8-21-9-14(15,16)17/h3-6H,7-9,18H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate?
methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 305.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 106706861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).