butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate

C13H16F3NO2S — CID 43251118

IUPACbutyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCCCOC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H16F3NO2S/c1-2-3-6-19-12(18)8-20-11-5-4-9(7-10(11)17)13(14,15)16/h4-5,7H,2-3,6,8,17H2,1H3
InChIKeyREXUWUFBAIEOEE-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.72
Rot. Bonds6

About butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate

butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 43251118) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID43251118
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Namebutyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCCCCOC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H16F3NO2S/c1-2-3-6-19-12(18)8-20-11-5-4-9(7-10(11)17)13(14,15)16/h4-5,7H,2-3,6,8,17H2,1H3
InChIKeyREXUWUFBAIEOEE-UHFFFAOYSA-N
XLogP3.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 43251118) is butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate is CCCCOC(=O)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is REXUWUFBAIEOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-2-3-6-19-12(18)8-20-11-5-4-9(7-10(11)17)13(14,15)16/h4-5,7H,2-3,6,8,17H2,1H3.
What are the key properties of butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 307.34 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 43251118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).