[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate

C19H19F3N2O3 — CID 143116125

IUPAC[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)c1ccc(C(c2ccccc2)C(OC(=O)C(F)(F)F)C(N)=O)cc1
InChIInChI=1S/C19H19F3N2O3/c1-24(2)14-10-8-13(9-11-14)15(12-6-4-3-5-7-12)16(17(23)25)27-18(26)19(20,21)22/h3-11,15-16H,1-2H3,(H2,23,25)
InChIKeyDYJPUVAQPPRQRA-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.84
Rot. Bonds6

About [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate

[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 143116125) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID143116125
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)c1ccc(C(c2ccccc2)C(OC(=O)C(F)(F)F)C(N)=O)cc1
InChIInChI=1S/C19H19F3N2O3/c1-24(2)14-10-8-13(9-11-14)15(12-6-4-3-5-7-12)16(17(23)25)27-18(26)19(20,21)22/h3-11,15-16H,1-2H3,(H2,23,25)
InChIKeyDYJPUVAQPPRQRA-UHFFFAOYSA-N
XLogP2.84
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[iodo(phenyl)methyl] 2,2,2-trifluoroacetate
CID 69442009
(2-fluoro-1-phenylpropyl) 2,2,2-trifluoroacetate
CID 154716345
(2,2-diphenylacetyl) 2,2,2-trifluoroacetate
CID 90806086
4-[[[4-(dimethylamino)phenyl]-phenylmethoxy]-phenylmethyl]-N,N-dimethylaniline
CID 102127317
diphenoxymethyl 2,2,2-trifluoroacetate
CID 66798252
(2S)-2-(N-methoxyanilino)-3,3-diphenylpropanoic acid;methyl 2,2,2-trifluoroacetate
CID 161261137
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
[(Z,3S,4R)-4-[4-(dimethylamino)phenyl]-4-hydroxy-3-phenylbut-1-enyl] acetate
CID 132500055
1-[3-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]propyl 2,2,2-trifluoroacetate
CID 87793467
ethyl 3,3-bis[4-(dimethylamino)phenyl]-2-pyridin-1-ium-1-ylpropanoate
CID 102110624
[1-[4-(dimethylamino)phenyl]-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281574

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate (CID 143116125) is [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate is CN(C)c1ccc(C(c2ccccc2)C(OC(=O)C(F)(F)F)C(N)=O)cc1.
What is the InChIKey of [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is DYJPUVAQPPRQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-24(2)14-10-8-13(9-11-14)15(12-6-4-3-5-7-12)16(17(23)25)27-18(26)19(20,21)22/h3-11,15-16H,1-2H3,(H2,23,25).
What are the key properties of [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate?
[1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 380.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[4-(dimethylamino)phenyl]-1-oxo-3-phenylpropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 143116125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).