tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate

C18H26F4N2O3S — CID 165369432

IUPACtert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
SMILESC[C@@H](NS(=O)C(C)(C)C)c1cc(NC(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H26F4N2O3S/c1-10(24-28(26)17(5,6)7)11-8-12(18(20,21)22)14(19)13(9-11)23-15(25)27-16(2,3)4/h8-10,24H,1-7H3,(H,23,25)/t10-,28?/m1/s1
InChIKeyBHTFENFYNGISFX-MBCQBFQUSA-N
MW426.48 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 165369432) has the molecular formula C18H26F4N2O3S and a molecular weight of 426.48 g/mol. Its IUPAC name is tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID165369432
Molecular FormulaC18H26F4N2O3S
Molecular Weight426.48 g/mol
Exact Mass426.16
IUPAC Nametert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
SMILESC[C@@H](NS(=O)C(C)(C)C)c1cc(NC(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H26F4N2O3S/c1-10(24-28(26)17(5,6)7)11-8-12(18(20,21)22)14(19)13(9-11)23-15(25)27-16(2,3)4/h8-10,24H,1-7H3,(H,23,25)/t10-,28?/m1/s1
InChIKeyBHTFENFYNGISFX-MBCQBFQUSA-N
XLogP5.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate (CID 165369432) is tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate is C[C@@H](NS(=O)C(C)(C)C)c1cc(NC(=O)OC(C)(C)C)c(F)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is BHTFENFYNGISFX-MBCQBFQUSA-N. The full InChI is InChI=1S/C18H26F4N2O3S/c1-10(24-28(26)17(5,6)7)11-8-12(18(20,21)22)14(19)13(9-11)23-15(25)27-16(2,3)4/h8-10,24H,1-7H3,(H,23,25)/t10-,28?/m1/s1.
What are the key properties of tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 426.48 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 165369432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).