(E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane

C16H25F3N2O2 — CID 178136584

IUPAC(E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane
SMILESCC.CC.N/C=C(/OCc1ccccc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O2.2C2H6/c13-12(14,15)8-17-11(18)10(6-16)19-7-9-4-2-1-3-5-9;2*1-2/h1-6H,7-8,16H2,(H,17,18);2*1-2H3/b10-6+;;
InChIKeyPFENWLNXAOFVEG-DOLBFOAYSA-N
MW334.38 g/mol
LogP3.73
Rot. Bonds5

About (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane

(E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane (PubChem CID 178136584) has the molecular formula C16H25F3N2O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane
PubChem CID178136584
Molecular FormulaC16H25F3N2O2
Molecular Weight334.38 g/mol
Exact Mass334.19
IUPAC Name(E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane
SMILESCC.CC.N/C=C(/OCc1ccccc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H13F3N2O2.2C2H6/c13-12(14,15)8-17-11(18)10(6-16)19-7-9-4-2-1-3-5-9;2*1-2/h1-6H,7-8,16H2,(H,17,18);2*1-2H3/b10-6+;;
InChIKeyPFENWLNXAOFVEG-DOLBFOAYSA-N
XLogP3.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3,3,3-trifluoro-2-formyl-2-methylpropyl)carbamate
CID 10913233
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 95368102
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
2-amino-2-benzyl-3-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 175361749
benzyl (2S)-4-(2-methylbut-3-yn-2-yl)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 59108639
benzyl 3,3-difluoro-2-hydroxy-4-(methylamino)butanoate
CID 68931235
[(1E)-1-(2,2-dimethylpropylidene)-4,4-dimethyl-2-phenylmethoxypent-2-enoxy]methylbenzene
CID 160642303
ethyl 5-fluoro-2-phenylmethoxy-3-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 15057648
benzyl 2-benzamidoacetate;ethane
CID 142836612
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane?
The IUPAC name of (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane (CID 178136584) is (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane.
What is the SMILES notation for (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane?
The canonical SMILES for (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane is CC.CC.N/C=C(/OCc1ccccc1)C(=O)NCC(F)(F)F.
What is the InChIKey of (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane?
The InChIKey is PFENWLNXAOFVEG-DOLBFOAYSA-N. The full InChI is InChI=1S/C12H13F3N2O2.2C2H6/c13-12(14,15)8-17-11(18)10(6-16)19-7-9-4-2-1-3-5-9;2*1-2/h1-6H,7-8,16H2,(H,17,18);2*1-2H3/b10-6+;;.
What are the key properties of (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane?
(E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane has a molecular weight of 334.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-phenylmethoxy-N-(2,2,2-trifluoroethyl)prop-2-enamide;ethane is sourced from PubChem (CID 178136584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).