methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate

C19H18F3NO2 — CID 134918579

IUPACmethyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@H](NC/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO2/c1-25-18(24)17(15-9-11-16(12-10-15)19(20,21)22)23-13-5-8-14-6-3-2-4-7-14/h2-12,17,23H,13H2,1H3/b8-5+/t17-/m1/s1
InChIKeyHBBFIVNEGFPUBV-ZGRWHYIRSA-N
MW349.35 g/mol
LogP4.22
Rot. Bonds6

About methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate

methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 134918579) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID134918579
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Namemethyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@H](NC/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO2/c1-25-18(24)17(15-9-11-16(12-10-15)19(20,21)22)23-13-5-8-14-6-3-2-4-7-14/h2-12,17,23H,13H2,1H3/b8-5+/t17-/m1/s1
InChIKeyHBBFIVNEGFPUBV-ZGRWHYIRSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate (CID 134918579) is methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)[C@H](NC/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is HBBFIVNEGFPUBV-ZGRWHYIRSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-25-18(24)17(15-9-11-16(12-10-15)19(20,21)22)23-13-5-8-14-6-3-2-4-7-14/h2-12,17,23H,13H2,1H3/b8-5+/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate?
methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 349.35 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134918579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).