ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate

C12H20F3NO3 — CID 60911034

IUPACethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-2-19-11(17)10-4-3-5-16(8-10)6-7-18-9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyDKFJSVARMQDLHP-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.84
Rot. Bonds6

About ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate

ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate (PubChem CID 60911034) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate
PubChem CID60911034
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nameethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCOCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-2-19-11(17)10-4-3-5-16(8-10)6-7-18-9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyDKFJSVARMQDLHP-UHFFFAOYSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-methylpiperidine-3-carboxylate
CID 97981
ethyl (3S)-1-methylpiperidine-3-carboxylate
CID 736035
Piperidinium, 3-carboxy-1,1-dimethyl-, iodide, ester with choline iodide
CID 3065835
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
Ethyl 1-ethylpiperidine-3-carboxylate
CID 13905176
3-(Ethoxycarbonyl)-1,1-dimethylpiperidinium iodide
CID 86652334
Ethyl 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylate
CID 19622900
1-Tert-butyl 3-ethyl 4,4-difluoropiperidine-1,3-dicarboxylate
CID 49761284
Ethyl 3-fluoro-1-propan-2-ylpiperidine-3-carboxylate
CID 67986560
1-Tert-butyl 3-ethyl 5,5-difluoropiperidine-1,3-dicarboxylate
CID 71742824
5-Ethoxycarbonyl-3,3-difluoropiperidine-1-carboxylic acid
CID 90311713
Methyl 1-methyl-4-(trifluoromethyl)piperidine-3-carboxylate
CID 105482767

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate (CID 60911034) is ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCOCC(F)(F)F)C1.
What is the InChIKey of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate?
The InChIKey is DKFJSVARMQDLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-19-11(17)10-4-3-5-16(8-10)6-7-18-9-12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate?
ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 60911034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).