methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate

C17H16F3NO2 — CID 134918546

IUPACmethyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2/c1-23-16(22)15(21-11-12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(18,19)20/h2-10,15,21H,11H2,1H3/t15-/m1/s1
InChIKeyPJKQHEUMAYZTJB-OAHLLOKOSA-N
MW323.31 g/mol
LogP3.71
Rot. Bonds5

About methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate

methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 134918546) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID134918546
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2/c1-23-16(22)15(21-11-12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(18,19)20/h2-10,15,21H,11H2,1H3/t15-/m1/s1
InChIKeyPJKQHEUMAYZTJB-OAHLLOKOSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate (CID 134918546) is methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)[C@H](NCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is PJKQHEUMAYZTJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-23-16(22)15(21-11-12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(18,19)20/h2-10,15,21H,11H2,1H3/t15-/m1/s1.
What are the key properties of methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 323.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134918546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).