ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate

C12H20F3NO2 — CID 115518003

IUPACethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-2-18-11(17)10-4-8-16(9-5-10)7-3-6-12(13,14)15/h10H,2-9H2,1H3
InChIKeyPNNRMDKIQMUJBB-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.60
Rot. Bonds5

About ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate

ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate (PubChem CID 115518003) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate
PubChem CID115518003
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Nameethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCC(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-2-18-11(17)10-4-8-16(9-5-10)7-3-6-12(13,14)15/h10H,2-9H2,1H3
InChIKeyPNNRMDKIQMUJBB-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(3,3,3-trifluoropropyl)piperidine-4-carboxylate
CID 59334005
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
5-(4-ethoxycarbonylpiperidin-1-yl)pentanoic acid
CID 118951815
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 1-[4-amino-3-(aminomethyl)-3-methylbutyl]piperidine-4-carboxylate
CID 123231259
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-(3-azidopropyl)piperidine-4-carboxylate
CID 61396666
ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 144962699
ethyl 1-[2-(ethylamino)ethyl]piperidine-4-carboxylate
CID 61386620
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxylate
CID 60886735

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate (CID 115518003) is ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate?
The InChIKey is PNNRMDKIQMUJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-18-11(17)10-4-8-16(9-5-10)7-3-6-12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate?
ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate has a molecular weight of 267.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,4,4-trifluorobutyl)piperidine-4-carboxylate is sourced from PubChem (CID 115518003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).