tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate

C18H23F4NO4S — CID 67054691

IUPACtert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F4NO4S/c1-16(2,3)27-15(24)23-13-7-9-17(19,10-8-13)28(25,26)14-6-4-5-12(11-14)18(20,21)22/h4-6,11,13H,7-10H2,1-3H3,(H,23,24)
InChIKeyJHRBFIKWCLICGK-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate

tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate (PubChem CID 67054691) has the molecular formula C18H23F4NO4S and a molecular weight of 425.44 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate
PubChem CID67054691
Molecular FormulaC18H23F4NO4S
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Nametert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F4NO4S/c1-16(2,3)27-15(24)23-13-7-9-17(19,10-8-13)28(25,26)14-6-4-5-12(11-14)18(20,21)22/h4-6,11,13H,7-10H2,1-3H3,(H,23,24)
InChIKeyJHRBFIKWCLICGK-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate (CID 67054691) is tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate?
The InChIKey is JHRBFIKWCLICGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4NO4S/c1-16(2,3)27-15(24)23-13-7-9-17(19,10-8-13)28(25,26)14-6-4-5-12(11-14)18(20,21)22/h4-6,11,13H,7-10H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate?
tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate has a molecular weight of 425.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamate is sourced from PubChem (CID 67054691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).