propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate

C12H14F3NO2S — CID 43251114

IUPACpropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3NO2S/c1-7(2)18-11(17)6-19-10-4-3-8(5-9(10)16)12(13,14)15/h3-5,7H,6,16H2,1-2H3
InChIKeyUEUZSQOYVQHQLS-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.33
Rot. Bonds4

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

propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 43251114) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID43251114
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Namepropan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3NO2S/c1-7(2)18-11(17)6-19-10-4-3-8(5-9(10)16)12(13,14)15/h3-5,7H,6,16H2,1-2H3
InChIKeyUEUZSQOYVQHQLS-UHFFFAOYSA-N
XLogP3.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.33
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 propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 43251114) is propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate is CC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is UEUZSQOYVQHQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-7(2)18-11(17)6-19-10-4-3-8(5-9(10)16)12(13,14)15/h3-5,7H,6,16H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate?
propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 293.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 43251114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).