ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate

C14H16F4N2O4 — CID 3791479

IUPACethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(F)c1)(OCC)C(F)(F)F
InChIInChI=1S/C14H16F4N2O4/c1-3-23-11(21)13(24-4-2,14(16,17)18)20-12(22)19-10-7-5-6-9(15)8-10/h5-8H,3-4H2,1-2H3,(H2,19,20,22)
InChIKeyPEHYGHYHFZCYNM-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.81
Rot. Bonds6

About ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate

ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate (PubChem CID 3791479) has the molecular formula C14H16F4N2O4 and a molecular weight of 352.28 g/mol. Its IUPAC name is ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate
PubChem CID3791479
Molecular FormulaC14H16F4N2O4
Molecular Weight352.28 g/mol
Exact Mass352.10
IUPAC Nameethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(F)c1)(OCC)C(F)(F)F
InChIInChI=1S/C14H16F4N2O4/c1-3-23-11(21)13(24-4-2,14(16,17)18)20-12(22)19-10-7-5-6-9(15)8-10/h5-8H,3-4H2,1-2H3,(H2,19,20,22)
InChIKeyPEHYGHYHFZCYNM-UHFFFAOYSA-N
XLogP2.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-ethoxy-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoate
CID 42583501
ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
CID 4151094
ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
CID 99783914
3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265962
ethyl 2-[(3-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537667
ethyl 2-(3-fluoroanilino)-2-methylpentanoate
CID 54890603
1-(3-aminobutyl)-3-(3-fluorophenyl)urea
CID 63253702
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
ethyl 2-(3-fluoroanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60994033
methyl 2-[(3-fluorophenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3679334
1-(3-fluorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 62734848
ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate
CID 7129810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate?
The IUPAC name of ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate (CID 3791479) is ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate is CCOC(=O)C(NC(=O)Nc1cccc(F)c1)(OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate?
The InChIKey is PEHYGHYHFZCYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O4/c1-3-23-11(21)13(24-4-2,14(16,17)18)20-12(22)19-10-7-5-6-9(15)8-10/h5-8H,3-4H2,1-2H3,(H2,19,20,22).
What are the key properties of ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate?
ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate has a molecular weight of 352.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3,3,3-trifluoro-2-[(3-fluorophenyl)carbamoylamino]propanoate is sourced from PubChem (CID 3791479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).