methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate

C24H44Cl3F3N2O4 — CID 159828045

IUPACmethane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
SMILESC.C.CC(C)C1CCN(C(=O)OCC(Cl)(Cl)Cl)CC1.CC(C)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C11H18Cl3NO2.C11H18F3NO2.2CH4/c2*1-8(2)9-3-5-15(6-4-9)10(16)17-7-11(12,13)14;;/h2*8-9H,3-7H2,1-2H3;2*1H4
InChIKeyNNCFUOSAIGOUNA-UHFFFAOYSA-N
MW587.98 g/mol
LogP8.19
Rot. Bonds4

About methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate

methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate (PubChem CID 159828045) has the molecular formula C24H44Cl3F3N2O4 and a molecular weight of 587.98 g/mol. Its IUPAC name is methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
PubChem CID159828045
Molecular FormulaC24H44Cl3F3N2O4
Molecular Weight587.98 g/mol
Exact Mass586.23
IUPAC Namemethane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
SMILESC.C.CC(C)C1CCN(C(=O)OCC(Cl)(Cl)Cl)CC1.CC(C)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C11H18Cl3NO2.C11H18F3NO2.2CH4/c2*1-8(2)9-3-5-15(6-4-9)10(16)17-7-11(12,13)14;;/h2*8-9H,3-7H2,1-2H3;2*1H4
InChIKeyNNCFUOSAIGOUNA-UHFFFAOYSA-N
XLogP8.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.98
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498
2-methylpropyl 4-propan-2-ylpiperidine-1-carboxylate
CID 21025591
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-4-yl]acetic acid
CID 79609155
2,2,2-trifluoroethyl azepane-1-carboxylate
CID 65168312
2,2,2-trifluoroethyl 4-acetyl-1,4-diazepane-1-carboxylate
CID 65173403
2,2,2-trifluoroethyl 3-methylpiperidine-1-carboxylate
CID 65173275
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 169283749
ethane;methyl 4-propan-2-ylpiperidine-1-carboxylate
CID 143709693
2,2,2-trifluoroethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 38299370
2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 95244930

Frequently Asked Questions

What is the IUPAC name of methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate (CID 159828045) is methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate is C.C.CC(C)C1CCN(C(=O)OCC(Cl)(Cl)Cl)CC1.CC(C)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is NNCFUOSAIGOUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl3NO2.C11H18F3NO2.2CH4/c2*1-8(2)9-3-5-15(6-4-9)10(16)17-7-11(12,13)14;;/h2*8-9H,3-7H2,1-2H3;2*1H4.
What are the key properties of methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate?
methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 587.98 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 159828045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).