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

C12H14F3NO2 — CID 60691144

IUPACmethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-8(11(17)18-2)16-7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8,16H,7H2,1-2H3
InChIKeyHVASCIVOQXZEOC-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.36
Rot. Bonds4

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

methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate (PubChem CID 60691144) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
PubChem CID60691144
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namemethyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-8(11(17)18-2)16-7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8,16H,7H2,1-2H3
InChIKeyHVASCIVOQXZEOC-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60637965
methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate
CID 115350555
N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43087745
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
methyl 2-[(3-hydroxyphenyl)methylamino]propanoate
CID 60780652
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
methyl 4,4-dimethyl-3-[[3-(trifluoromethyl)phenyl]methylamino]pentanoate
CID 134162244
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl (3R)-3-methyl-4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoate
CID 68614015
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
1-ethylsulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 115626116
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate?
The IUPAC name of methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate (CID 60691144) is methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate?
The canonical SMILES for methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate is COC(=O)C(C)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate?
The InChIKey is HVASCIVOQXZEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-8(11(17)18-2)16-7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8,16H,7H2,1-2H3.
What are the key properties of methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate?
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate has a molecular weight of 261.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate is sourced from PubChem (CID 60691144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).