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

C14H18F3NO4S — CID 22464486

IUPACtert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-13(2,3)22-12(19)18-8-10-6-4-5-7-11(10)23(20,21)9-14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyILDRBHFFVSHNEL-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.05
Rot. Bonds4

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

tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate (PubChem CID 22464486) has the molecular formula C14H18F3NO4S and a molecular weight of 353.36 g/mol. Its IUPAC name is tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate
PubChem CID22464486
Molecular FormulaC14H18F3NO4S
Molecular Weight353.36 g/mol
Exact Mass353.09
IUPAC Nametert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C14H18F3NO4S/c1-13(2,3)22-12(19)18-8-10-6-4-5-7-11(10)23(20,21)9-14(15,16)17/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyILDRBHFFVSHNEL-UHFFFAOYSA-N
XLogP3.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate (CID 22464486) is tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1S(=O)(=O)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate?
The InChIKey is ILDRBHFFVSHNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO4S/c1-13(2,3)22-12(19)18-8-10-6-4-5-7-11(10)23(20,21)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-trifluoroethylsulfonyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate has a molecular weight of 353.36 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]carbamate is sourced from PubChem (CID 22464486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).