tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate

C13H20F3NO2 — CID 66803251

IUPACtert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-8-5-10(6-9-17)4-7-13(14,15)16/h4H,5-9H2,1-3H3
InChIKeyILQZSAWLRHZZFJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate

tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate (PubChem CID 66803251) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate
PubChem CID66803251
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Nametert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-8-5-10(6-9-17)4-7-13(14,15)16/h4H,5-9H2,1-3H3
InChIKeyILQZSAWLRHZZFJ-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Boc-4-Methylenepiperidine
CID 2756808
tert-Butyl 4-(cyanomethylidene)piperidine-1-carboxylate
CID 15326949
Tert-butyl 3-fluoro-4-methylenepiperidine-1-carboxylate
CID 53302091
1,1-Dimethylethyl 4-(difluoromethylene)-1-piperidinecarboxylate
CID 97891115
tert-butyl 4-[(E)-3-fluoroprop-1-enyl]piperidine-1-carboxylate
CID 134956364
Tert-butyl 4-(3,3,3-trifluoroprop-1-en-2-yl)piperidine-1-carboxylate
CID 146168882
Tert-butyl 4-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 176434249
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607
tert-butyl 4-(Trifluoromethyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 53880226
Tert-butyl 4-(1-fluoroprop-2-enylidene)piperidine-1-carboxylate
CID 57741959
Tert-butyl 4-(2-(diethylamino)-1-fluoroethylidene)piperidine-1-carboxylate
CID 58804072
Tert-butyl 4-(2-(dimethylamino)-1-fluoroethylidene)piperidine-1-carboxylate
CID 58804095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate (CID 66803251) is tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=CCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate?
The InChIKey is ILQZSAWLRHZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-12(2,3)19-11(18)17-8-5-10(6-9-17)4-7-13(14,15)16/h4H,5-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate?
tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate is sourced from PubChem (CID 66803251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).