ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate

C14H17F3N2O3 — CID 75372926

IUPACethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O3/c1-2-22-12(20)8-5-10-3-6-11(7-4-10)19-13(21)18-9-14(15,16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H2,18,19,21)
InChIKeyXEYQTHGNTYTJHL-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.87
Rot. Bonds6

About ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate

ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate (PubChem CID 75372926) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate
PubChem CID75372926
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Nameethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O3/c1-2-22-12(20)8-5-10-3-6-11(7-4-10)19-13(21)18-9-14(15,16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H2,18,19,21)
InChIKeyXEYQTHGNTYTJHL-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006
1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 47252527
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
1-[4-(1-hydroxyethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 61347612
ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
1-(4-hydroxy-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 86795263
N-methyl-3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanamide
CID 74234598
ethyl 4-(4-ethylanilino)-4-oxobutanoate
CID 60636835
N-(4-propylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957889
methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate (CID 75372926) is ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate is CCOC(=O)CCc1ccc(NC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate?
The InChIKey is XEYQTHGNTYTJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-2-22-12(20)8-5-10-3-6-11(7-4-10)19-13(21)18-9-14(15,16)17/h3-4,6-7H,2,5,8-9H2,1H3,(H2,18,19,21).
What are the key properties of ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate?
ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate has a molecular weight of 318.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate is sourced from PubChem (CID 75372926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).