tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate

C16H28F3NO3 — CID 103916044

IUPACtert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
SMILESCCC1(OCCCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28F3NO3/c1-5-15(22-12-6-7-16(17,18)19)8-10-20(11-9-15)13(21)23-14(2,3)4/h5-12H2,1-4H3
InChIKeyMRRHVTOSEBJAED-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate

tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate (PubChem CID 103916044) has the molecular formula C16H28F3NO3 and a molecular weight of 339.40 g/mol. Its IUPAC name is tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
PubChem CID103916044
Molecular FormulaC16H28F3NO3
Molecular Weight339.40 g/mol
Exact Mass339.20
IUPAC Nametert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
SMILESCCC1(OCCCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28F3NO3/c1-5-15(22-12-6-7-16(17,18)19)8-10-20(11-9-15)13(21)23-14(2,3)4/h5-12H2,1-4H3
InChIKeyMRRHVTOSEBJAED-UHFFFAOYSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
CID 106940667
tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243
tert-butyl 4-[3-(dimethylamino)-3-oxopropoxy]-4-ethylpiperidine-1-carboxylate
CID 103916049
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
CID 114772360
tert-butyl 4-ethyl-4-(2-pyrazol-1-ylethoxy)piperidine-1-carboxylate
CID 103916074
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740
tert-butyl 4-methyl-4-(2,2,2-trifluoroethoxy)piperidine-1-carboxylate
CID 83207570
tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate
CID 106938793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate (CID 103916044) is tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate is CCC1(OCCCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate?
The InChIKey is MRRHVTOSEBJAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO3/c1-5-15(22-12-6-7-16(17,18)19)8-10-20(11-9-15)13(21)23-14(2,3)4/h5-12H2,1-4H3.
What are the key properties of tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate?
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate is sourced from PubChem (CID 103916044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).