tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate

C14H19F3N2O2S — CID 90218037

IUPACtert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-13(2,3)21-12(20)19-6-7-22-11-5-4-9(18)8-10(11)14(15,16)17/h4-5,8H,6-7,18H2,1-3H3,(H,19,20)
InChIKeyIYXFKDUZNOVSBD-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate

tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate (PubChem CID 90218037) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
PubChem CID90218037
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Nametert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O2S/c1-13(2,3)21-12(20)19-6-7-22-11-5-4-9(18)8-10(11)14(15,16)17/h4-5,8H,6-7,18H2,1-3H3,(H,19,20)
InChIKeyIYXFKDUZNOVSBD-UHFFFAOYSA-N
XLogP3.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
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 tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate (CID 90218037) is tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?
The InChIKey is IYXFKDUZNOVSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-13(2,3)21-12(20)19-6-7-22-11-5-4-9(18)8-10(11)14(15,16)17/h4-5,8H,6-7,18H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate has a molecular weight of 336.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-amino-2-(trifluoromethyl)phenyl]sulfanylethyl]carbamate is sourced from PubChem (CID 90218037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).