ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate

C14H17F3N2O3S — CID 3799100

IUPACethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3S/c1-2-22-12(20)7-4-8-18-13(21)19-10-5-3-6-11(9-10)23-14(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3,(H2,18,19,21)
InChIKeyNJFASHQICZYKCO-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.76
Rot. Bonds7

About ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate

ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate (PubChem CID 3799100) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
PubChem CID3799100
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Nameethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O3S/c1-2-22-12(20)7-4-8-18-13(21)19-10-5-3-6-11(9-10)23-14(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3,(H2,18,19,21)
InChIKeyNJFASHQICZYKCO-UHFFFAOYSA-N
XLogP3.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
CID 3705262
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3471027
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
ethyl 4-[(4-acetylphenyl)carbamoylamino]butanoate
CID 38882652
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 20818764
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate?
The IUPAC name of ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate (CID 3799100) is ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate is CCOC(=O)CCCNC(=O)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate?
The InChIKey is NJFASHQICZYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-2-22-12(20)7-4-8-18-13(21)19-10-5-3-6-11(9-10)23-14(15,16)17/h3,5-6,9H,2,4,7-8H2,1H3,(H2,18,19,21).
What are the key properties of ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate?
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate has a molecular weight of 350.36 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 3799100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).