methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate

C15H20F3NO2 — CID 103868443

IUPACmethyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
SMILESCCCCC(NCc1ccccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C15H20F3NO2/c1-3-4-9-13(14(20)21-2)19-10-11-7-5-6-8-12(11)15(16,17)18/h5-8,13,19H,3-4,9-10H2,1-2H3
InChIKeyDAMPZCPAYCBQQF-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.53
Rot. Bonds7

About methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate

methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate (PubChem CID 103868443) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
PubChem CID103868443
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Namemethyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
SMILESCCCCC(NCc1ccccc1C(F)(F)F)C(=O)OC
InChIInChI=1S/C15H20F3NO2/c1-3-4-9-13(14(20)21-2)19-10-11-7-5-6-8-12(11)15(16,17)18/h5-8,13,19H,3-4,9-10H2,1-2H3
InChIKeyDAMPZCPAYCBQQF-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate?
The IUPAC name of methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate (CID 103868443) is methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate.
What is the SMILES notation for methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate?
The canonical SMILES for methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate is CCCCC(NCc1ccccc1C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate?
The InChIKey is DAMPZCPAYCBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-3-4-9-13(14(20)21-2)19-10-11-7-5-6-8-12(11)15(16,17)18/h5-8,13,19H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate?
methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate has a molecular weight of 303.32 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate is sourced from PubChem (CID 103868443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).