4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one

C15H26F3NO2 — CID 107486452

IUPAC4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN(CCO)CC(F)(F)F)C1
InChIInChI=1S/C15H26F3NO2/c1-14(2,3)12-4-5-13(21)11(8-12)9-19(6-7-20)10-15(16,17)18/h11-12,20H,4-10H2,1-3H3
InChIKeyTUYCNIFQFXTHMR-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.87
Rot. Bonds5

About 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one

4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (PubChem CID 107486452) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
PubChem CID107486452
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CN(CCO)CC(F)(F)F)C1
InChIInChI=1S/C15H26F3NO2/c1-14(2,3)12-4-5-13(21)11(8-12)9-19(6-7-20)10-15(16,17)18/h11-12,20H,4-10H2,1-3H3
InChIKeyTUYCNIFQFXTHMR-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Tert-butyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62611874
4-Tert-butyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62611877
4-Tert-butyl-2-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
CID 62613532
4-Tert-butyl-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexan-1-one
CID 65531814
4-tert-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 103915459
N-(2-hydroxyethyl)-2,2-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 107299233
1-Cyclohexyl-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethanone
CID 107481206
4-tert-butyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 107483027
2-[[2,2-Difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one
CID 107486373
2-[[2,2-Difluoroethyl(2-hydroxyethyl)amino]methyl]-4-ethylcyclohexan-1-one
CID 107486374
2-[[2,2-Difluoroethyl(2-hydroxyethyl)amino]methyl]-4-propan-2-ylcyclohexan-1-one
CID 107486375
2-[[2,2-Difluoroethyl(2-hydroxyethyl)amino]methyl]cycloheptan-1-one
CID 107486379

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (CID 107486452) is 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CN(CCO)CC(F)(F)F)C1.
What is the InChIKey of 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The InChIKey is TUYCNIFQFXTHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-14(2,3)12-4-5-13(21)11(8-12)9-19(6-7-20)10-15(16,17)18/h11-12,20H,4-10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one has a molecular weight of 309.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 107486452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).