tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate

C17H21F3N2O2S — CID 126591085

IUPACtert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate
SMILESCC1CC(F)(F)C(c2cc(NC(=O)OC(C)(C)C)ccc2F)NC1=S
InChIInChI=1S/C17H21F3N2O2S/c1-9-8-17(19,20)13(22-14(9)25)11-7-10(5-6-12(11)18)21-15(23)24-16(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyVMKLWUSQAKKIEF-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate

tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate (PubChem CID 126591085) has the molecular formula C17H21F3N2O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate
PubChem CID126591085
Molecular FormulaC17H21F3N2O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Nametert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate
SMILESCC1CC(F)(F)C(c2cc(NC(=O)OC(C)(C)C)ccc2F)NC1=S
InChIInChI=1S/C17H21F3N2O2S/c1-9-8-17(19,20)13(22-14(9)25)11-7-10(5-6-12(11)18)21-15(23)24-16(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyVMKLWUSQAKKIEF-UHFFFAOYSA-N
XLogP4.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate (CID 126591085) is tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate is CC1CC(F)(F)C(c2cc(NC(=O)OC(C)(C)C)ccc2F)NC1=S.
What is the InChIKey of tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate?
The InChIKey is VMKLWUSQAKKIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2S/c1-9-8-17(19,20)13(22-14(9)25)11-7-10(5-6-12(11)18)21-15(23)24-16(2,3)4/h5-7,9,13H,8H2,1-4H3,(H,21,23)(H,22,25).
What are the key properties of tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate?
tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate has a molecular weight of 374.43 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,3-difluoro-5-methyl-6-sulfanylidenepiperidin-2-yl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 126591085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).