2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one

C14H22F3NO2 — CID 79546690

IUPAC2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C14H22F3NO2/c15-14(16,17)10-20-9-8-18-7-3-5-12(18)11-4-1-2-6-13(11)19/h11-12H,1-10H2
InChIKeyWRFIBHQBLDBLNY-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.79
Rot. Bonds5

About 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one

2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 79546690) has the molecular formula C14H22F3NO2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID79546690
Molecular FormulaC14H22F3NO2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C14H22F3NO2/c15-14(16,17)10-20-9-8-18-7-3-5-12(18)11-4-1-2-6-13(11)19/h11-12H,1-10H2
InChIKeyWRFIBHQBLDBLNY-UHFFFAOYSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.79
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

2-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 79535844
2-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-2-yl]cyclohexan-1-one
CID 79541009
2-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79543475
2-[1-[2-(Trifluoromethoxy)ethyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79543478
2-[1-[3-(2,2,2-Trifluoroethoxy)propyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79544250
2-[1-[2-(Trifluoromethoxy)ethyl]piperidin-2-yl]cyclopentan-1-one
CID 79545082
2-[1-[2-(2,2,2-Trifluoroethoxy)ethyl]piperidin-2-yl]cyclopentan-1-one
CID 79545231
2-[1-(2,2-Difluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79545949
2-[1-[2-(Trifluoromethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 79546693
2-[1-(3,3,3-Trifluoro-2-hydroxypropyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546778
2-[1-(3,3,3-Trifluoropropyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79549350
2-[1-(2,2,2-Trifluoroethyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79549573

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one (CID 79546690) is 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCN1CCOCC(F)(F)F.
What is the InChIKey of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is WRFIBHQBLDBLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO2/c15-14(16,17)10-20-9-8-18-7-3-5-12(18)11-4-1-2-6-13(11)19/h11-12H,1-10H2.
What are the key properties of 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 293.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 79546690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).