2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one

C13H23F2NO2 — CID 107486374

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(CN(CCO)CC(F)F)C1
InChIInChI=1S/C13H23F2NO2/c1-2-10-3-4-12(18)11(7-10)8-16(5-6-17)9-13(14)15/h10-11,13,17H,2-9H2,1H3
InChIKeyJBABEZOBPWCZLS-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.94
Rot. Bonds7

About 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one

2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one (PubChem CID 107486374) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one
PubChem CID107486374
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(CN(CCO)CC(F)F)C1
InChIInChI=1S/C13H23F2NO2/c1-2-10-3-4-12(18)11(7-10)8-16(5-6-17)9-13(14)15/h10-11,13,17H,2-9H2,1H3
InChIKeyJBABEZOBPWCZLS-UHFFFAOYSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 55094587
2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 55106351
4-Methyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62611703
4-Ethyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62611706
4-Propyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62611707
4-Ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62611872
2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]-4-propylcyclohexan-1-one
CID 62611873
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-methylcyclohexan-1-one
CID 62613368
4-Ethyl-2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62613369
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-propylcyclohexan-1-one
CID 62613370
2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 62704327
4-Propan-2-yl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62704514

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one (CID 107486374) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(CN(CCO)CC(F)F)C1.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one?
The InChIKey is JBABEZOBPWCZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-2-10-3-4-12(18)11(7-10)8-16(5-6-17)9-13(14)15/h10-11,13,17H,2-9H2,1H3.
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one?
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one has a molecular weight of 263.33 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 107486374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).