tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate

C14H18F3NO2S — CID 116687774

IUPACtert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(CN)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)8-21-10-5-4-9(7-18)11(6-10)14(15,16)17/h4-6H,7-8,18H2,1-3H3
InChIKeyKWJCFKPKPPSBGC-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate

tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 116687774) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID116687774
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Nametert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(CN)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)8-21-10-5-4-9(7-18)11(6-10)14(15,16)17/h4-6H,7-8,18H2,1-3H3
InChIKeyKWJCFKPKPPSBGC-UHFFFAOYSA-N
XLogP3.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate (CID 116687774) is tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate is CC(C)(C)OC(=O)CSc1ccc(CN)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is KWJCFKPKPPSBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)8-21-10-5-4-9(7-18)11(6-10)14(15,16)17/h4-6H,7-8,18H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate?
tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 321.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 116687774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).