4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one

C13H22F3NO — CID 55094587

IUPAC4-methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCCCN(CC1CC(CCC1=O)C)CC(F)(F)F
InChIInChI=1S/C13H22F3NO/c1-3-6-17(9-13(14,15)16)8-11-7-10(2)4-5-12(11)18/h10-11H,3-9H2,1-2H3
InChIKeyQZVQYJNIEMMSLG-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.30
Rot. Bonds5

About 4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one

4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (PubChem CID 55094587) has the molecular formula C13H22F3NO and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
PubChem CID55094587
Molecular FormulaC13H22F3NO
Molecular Weight265.31 g/mol
Exact Mass265.17
IUPAC Name4-methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one
SMILESCCCN(CC1CC(CCC1=O)C)CC(F)(F)F
InChIInChI=1S/C13H22F3NO/c1-3-6-17(9-13(14,15)16)8-11-7-10(2)4-5-12(11)18/h10-11H,3-9H2,1-2H3
InChIKeyQZVQYJNIEMMSLG-UHFFFAOYSA-N
XLogP3.30
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity278

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((Dimethylamino)methyl)cyclohexanone
CID 85838
2,6-Bis((dimethylamino)methyl)cyclohexanone
CID 358900
2,6-Bis-(dimethylaminomethyl)-cyclohexanone dihydrochloride
CID 358899
Methanaminium,3-cyclohexanediyl)bis(methyl)bis [N,N,N-trimethyl-, diiodide
CID 360569
N,N,N-trimethyl(2-oxocyclohexyl)methanaminium
CID 359484
2-((Dimethylamino)methyl)-6-(1-piperidinylmethyl)cyclohexanone
CID 382273
2-[(Diethylamino)methyl]cyclohexanone
CID 415449
2-((Dimethylamino)methyl)-6-methylcyclohexanone
CID 12927832
Trimethyl-[[2-oxo-3-[(trimethylammonio)methyl]cyclohexyl]methyl]ammonium;iodide
CID 360570
cis-(2S,6R)-2,6-bis[(dimethylamino)methyl]cyclohexan-1-one
CID 853621
1-Methyl-3-(tridecafluorohexyl)piperidin-4-one
CID 21731585
(2RS,5RS)-2-dimethylaminomethyl-5-trifluoromethyl-cyclohexanone
CID 21705850

Frequently Asked Questions

What is the IUPAC name of 4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The IUPAC name of 4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one (CID 55094587) is 4-methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one.
What is the SMILES notation for 4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The canonical SMILES for 4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is CCCN(CC1CC(CCC1=O)C)CC(F)(F)F.
What is the InChIKey of 4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
The InChIKey is QZVQYJNIEMMSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-3-6-17(9-13(14,15)16)8-11-7-10(2)4-5-12(11)18/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one?
4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one has a molecular weight of 265.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Methyl-2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexan-1-one is sourced from PubChem (CID 55094587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).