methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate

C12H14F3NO3 — CID 107104840

IUPACmethyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C(CN)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-18-11(17)9(7-16)5-8-3-2-4-10(6-8)19-12(13,14)15/h2-4,6,9H,5,7,16H2,1H3
InChIKeyPUMDCFLNFJQEEN-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate

methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 107104840) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
PubChem CID107104840
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C(CN)Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-18-11(17)9(7-16)5-8-3-2-4-10(6-8)19-12(13,14)15/h2-4,6,9H,5,7,16H2,1H3
InChIKeyPUMDCFLNFJQEEN-UHFFFAOYSA-N
XLogP1.88
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]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-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403
methyl 2-(aminomethyl)-3-(3-ethoxyphenyl)propanoate
CID 60872757
2-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 66848411
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-(aminomethyl)-3-(3-methylsulfanylphenyl)propanoate
CID 156849132
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-(aminomethyl)-3-(3-methoxyphenyl)-N-propan-2-ylpropanamide
CID 62081174
2-methyl-3-[3-(trifluoromethoxy)phenyl]propanal
CID 64666640
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
ethane;1-[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 143267662
3-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide
CID 119345484

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate (CID 107104840) is methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate is COC(=O)C(CN)Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is PUMDCFLNFJQEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-18-11(17)9(7-16)5-8-3-2-4-10(6-8)19-12(13,14)15/h2-4,6,9H,5,7,16H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate?
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 277.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 107104840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).