tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate

C16H20F3NO2S — CID 67054714

IUPACtert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Sc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO2S/c1-15(2,3)22-14(21)20-11-8-13(9-11)23-12-6-4-5-10(7-12)16(17,18)19/h4-7,11,13H,8-9H2,1-3H3,(H,20,21)
InChIKeyVHADTRDVEVDZMO-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.85
Rot. Bonds3

About tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate

tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate (PubChem CID 67054714) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate
PubChem CID67054714
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Nametert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Sc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO2S/c1-15(2,3)22-14(21)20-11-8-13(9-11)23-12-6-4-5-10(7-12)16(17,18)19/h4-7,11,13H,8-9H2,1-3H3,(H,20,21)
InChIKeyVHADTRDVEVDZMO-UHFFFAOYSA-N
XLogP4.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate (CID 67054714) is tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Sc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate?
The InChIKey is VHADTRDVEVDZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-15(2,3)22-14(21)20-11-8-13(9-11)23-12-6-4-5-10(7-12)16(17,18)19/h4-7,11,13H,8-9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate?
tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate has a molecular weight of 347.40 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamate is sourced from PubChem (CID 67054714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).