ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate

C14H18F3NO2S — CID 83036335

IUPACethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1ccc(C(F)(F)F)cc1N)C(=O)OCC
InChIInChI=1S/C14H18F3NO2S/c1-3-5-12(13(19)20-4-2)21-11-7-6-9(8-10(11)18)14(15,16)17/h6-8,12H,3-5,18H2,1-2H3
InChIKeyZANBTAASWFQUEO-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.11
Rot. Bonds6

About ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate

ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate (PubChem CID 83036335) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate
PubChem CID83036335
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Nameethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate
SMILESCCCC(Sc1ccc(C(F)(F)F)cc1N)C(=O)OCC
InChIInChI=1S/C14H18F3NO2S/c1-3-5-12(13(19)20-4-2)21-11-7-6-9(8-10(11)18)14(15,16)17/h6-8,12H,3-5,18H2,1-2H3
InChIKeyZANBTAASWFQUEO-UHFFFAOYSA-N
XLogP4.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate?
The IUPAC name of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate (CID 83036335) is ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate.
What is the SMILES notation for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate?
The canonical SMILES for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate is CCCC(Sc1ccc(C(F)(F)F)cc1N)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate?
The InChIKey is ZANBTAASWFQUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-3-5-12(13(19)20-4-2)21-11-7-6-9(8-10(11)18)14(15,16)17/h6-8,12H,3-5,18H2,1-2H3.
What are the key properties of ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate?
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate has a molecular weight of 321.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate is sourced from PubChem (CID 83036335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).