methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate

C13H16F3NO2 — CID 60780538

IUPACmethyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-8(17-9(2)12(18)19-3)10-4-6-11(7-5-10)13(14,15)16/h4-9,17H,1-3H3
InChIKeyYVFCVDMFYBGSMW-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.92
Rot. Bonds4

About methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate

methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate (PubChem CID 60780538) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate
PubChem CID60780538
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate
SMILESCOC(=O)C(C)NC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-8(17-9(2)12(18)19-3)10-4-6-11(7-5-10)13(14,15)16/h4-9,17H,1-3H3
InChIKeyYVFCVDMFYBGSMW-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate?
The IUPAC name of methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate (CID 60780538) is methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate.
What is the SMILES notation for methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate?
The canonical SMILES for methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate is COC(=O)C(C)NC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate?
The InChIKey is YVFCVDMFYBGSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8(17-9(2)12(18)19-3)10-4-6-11(7-5-10)13(14,15)16/h4-9,17H,1-3H3.
What are the key properties of methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate?
methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate has a molecular weight of 275.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanoate is sourced from PubChem (CID 60780538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).