tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate

C14H18F3NO2S — CID 22464496

IUPACtert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1SCC(F)(F)F
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)18-8-10-6-4-5-7-11(10)21-9-14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyNKYFDFZOKCVGSU-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate

tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate (PubChem CID 22464496) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate
PubChem CID22464496
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Nametert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1SCC(F)(F)F
InChIInChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)18-8-10-6-4-5-7-11(10)21-9-14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyNKYFDFZOKCVGSU-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate (CID 22464496) is tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1SCC(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate?
The InChIKey is NKYFDFZOKCVGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-13(2,3)20-12(19)18-8-10-6-4-5-7-11(10)21-9-14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate has a molecular weight of 321.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]carbamate is sourced from PubChem (CID 22464496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).