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

C12H21F2NO2 — CID 107486373

IUPAC2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN(CCO)CC(F)F)C1
InChIInChI=1S/C12H21F2NO2/c1-9-2-3-11(17)10(6-9)7-15(4-5-16)8-12(13)14/h9-10,12,16H,2-8H2,1H3
InChIKeyYAHKJDXVYKGSHR-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.55
Rot. Bonds6

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

2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one (PubChem CID 107486373) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one
PubChem CID107486373
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(CN(CCO)CC(F)F)C1
InChIInChI=1S/C12H21F2NO2/c1-9-2-3-11(17)10(6-9)7-15(4-5-16)8-12(13)14/h9-10,12,16H,2-8H2,1H3
InChIKeyYAHKJDXVYKGSHR-UHFFFAOYSA-N
XLogP1.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.55
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
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
4-Methyl-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexan-1-one
CID 65531426
4-Ethyl-2-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexan-1-one
CID 65532400
2-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]-4-propylcyclohexan-1-one
CID 65532781

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one (CID 107486373) is 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one is CC1CCC(=O)C(CN(CCO)CC(F)F)C1.
What is the InChIKey of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one?
The InChIKey is YAHKJDXVYKGSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-9-2-3-11(17)10(6-9)7-15(4-5-16)8-12(13)14/h9-10,12,16H,2-8H2,1H3.
What are the key properties of 2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one?
2-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexan-1-one has a molecular weight of 249.30 g/mol, XLogP of 1.55, 6 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-methylcyclohexan-1-one is sourced from PubChem (CID 107486373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).