tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate

C14H19F2NO2S — CID 166519232

IUPACtert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cccs2)C1
InChIInChI=1S/C14H19F2NO2S/c1-13(2,3)19-12(18)17-7-6-14(15,16)10(9-17)11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyMJHPBFJFBOYSGC-UHFFFAOYSA-N
MW303.37 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate

tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate (PubChem CID 166519232) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
PubChem CID166519232
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Nametert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(c2cccs2)C1
InChIInChI=1S/C14H19F2NO2S/c1-13(2,3)19-12(18)17-7-6-14(15,16)10(9-17)11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyMJHPBFJFBOYSGC-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
tert-Butyl 4-(thiophen-3-yl)piperidine-1-carboxylate
CID 53426264
Tert-butyl 4-[(3-bromothiophen-2-yl)-(2,2,2-trifluoroethyldiazenyl)methyl]piperidine-1-carboxylate
CID 91125867
Tert-butyl 4-[5-(2-fluorophenyl)thiophen-2-yl]piperidine-1-carboxylate
CID 132221512
tert-butyl N-[2-(5-propylthiophen-2-yl)sulfanylethyl]-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
CID 143375672
tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146571009
4-[3-(Trifluoromethyl)thiophen-2-yl]piperidine-1-carboxylic acid
CID 174663853
Tert-butyl 3-[[5-(3-fluorophenyl)thiophen-3-yl]methyl]piperidine-1-carboxylate
CID 174674202
[1,1,1-Trifluoro-3-(3-thiophen-2-ylpiperidin-1-yl)propan-2-yl] carbonochloridate
CID 174743290
tert-butyl N-methyl-N-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamate
CID 176347776
tert-butyl N-methyl-N-[(6R)-2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate
CID 176347830
tert-butyl N-methyl-N-[2-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]carbamate
CID 176348261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate (CID 166519232) is tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(c2cccs2)C1.
What is the InChIKey of tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate?
The InChIKey is MJHPBFJFBOYSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-13(2,3)19-12(18)17-7-6-14(15,16)10(9-17)11-5-4-8-20-11/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate?
tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-3-thiophen-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 166519232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).