[4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

C16H27F3N2O2 — CID 56781868

IUPAC[4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESCCC(O)CN1CCN(C(=O)C2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H27F3N2O2/c1-2-14(22)11-20-6-8-21(9-7-20)15(23)12-4-3-5-13(10-12)16(17,18)19/h12-14,22H,2-11H2,1H3
InChIKeyIRJKUWHFYYLKQI-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.27
Rot. Bonds4

About [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

[4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 56781868) has the molecular formula C16H27F3N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID56781868
Molecular FormulaC16H27F3N2O2
Molecular Weight336.40 g/mol
Exact Mass336.20
IUPAC Name[4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESCCC(O)CN1CCN(C(=O)C2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H27F3N2O2/c1-2-14(22)11-20-6-8-21(9-7-20)15(23)12-4-3-5-13(10-12)16(17,18)19/h12-14,22H,2-11H2,1H3
InChIKeyIRJKUWHFYYLKQI-UHFFFAOYSA-N
XLogP2.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (CID 56781868) is [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is CCC(O)CN1CCN(C(=O)C2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is IRJKUWHFYYLKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O2/c1-2-14(22)11-20-6-8-21(9-7-20)15(23)12-4-3-5-13(10-12)16(17,18)19/h12-14,22H,2-11H2,1H3.
What are the key properties of [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
[4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 336.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxybutyl)piperazin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 56781868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).