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

C13H16F3NO2 — CID 62881824

IUPACmethyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)CNCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9(12(18)19-2)7-17-8-10-5-3-4-6-11(10)13(14,15)16/h3-6,9,17H,7-8H2,1-2H3
InChIKeyICJPZFJDBDQRDI-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.60
Rot. Bonds5

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

methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate (PubChem CID 62881824) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
PubChem CID62881824
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)CNCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-9(12(18)19-2)7-17-8-10-5-3-4-6-11(10)13(14,15)16/h3-6,9,17H,7-8H2,1-2H3
InChIKeyICJPZFJDBDQRDI-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 114332021
methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
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methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
3-methyl-2-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 102904012
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
CID 103868443
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
1-(2-hydroxypropyl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 117235456
1,1,1-trifluoro-3-[[2-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 2783073
(2S)-2-amino-3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 62879432
3-amino-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 106112788

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate (CID 62881824) is methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate is COC(=O)C(C)CNCc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate?
The InChIKey is ICJPZFJDBDQRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(12(18)19-2)7-17-8-10-5-3-4-6-11(10)13(14,15)16/h3-6,9,17H,7-8H2,1-2H3.
What are the key properties of methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate?
methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate has a molecular weight of 275.27 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]propanoate is sourced from PubChem (CID 62881824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).