1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane

C19H34F3NO — CID 142610961

IUPAC1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane
SMILESCC1(F)CCC(F)(F)CC1.CCC1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO.C7H11F3/c1-5-10-6-8-13(9-7-10)11(14)12(2,3)4;1-6(8)2-4-7(9,10)5-3-6/h10H,5-9H2,1-4H3;2-5H2,1H3
InChIKeyDFZNGXDAFUJOPS-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.61
Rot. Bonds1

About 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane

1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane (PubChem CID 142610961) has the molecular formula C19H34F3NO and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane.

Molecular Properties

Compound Name1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane
PubChem CID142610961
Molecular FormulaC19H34F3NO
Molecular Weight349.48 g/mol
Exact Mass349.26
IUPAC Name1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane
SMILESCC1(F)CCC(F)(F)CC1.CCC1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO.C7H11F3/c1-5-10-6-8-13(9-7-10)11(14)12(2,3)4;1-6(8)2-4-7(9,10)5-3-6/h10H,5-9H2,1-4H3;2-5H2,1H3
InChIKeyDFZNGXDAFUJOPS-UHFFFAOYSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane?
The IUPAC name of 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane (CID 142610961) is 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane.
What is the SMILES notation for 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane?
The canonical SMILES for 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane is CC1(F)CCC(F)(F)CC1.CCC1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane?
The InChIKey is DFZNGXDAFUJOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C7H11F3/c1-5-10-6-8-13(9-7-10)11(14)12(2,3)4;1-6(8)2-4-7(9,10)5-3-6/h10H,5-9H2,1-4H3;2-5H2,1H3.
What are the key properties of 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane?
1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane has a molecular weight of 349.48 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-one;1,1,4-trifluoro-4-methylcyclohexane is sourced from PubChem (CID 142610961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).