1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride

C19H29Cl2F3N2O — CID 24895019

IUPAC1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1(C(CN2CCNCC2)c2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C19H27F3N2O.2ClH/c20-19(21,22)16-6-4-5-15(13-16)17(14-24-11-9-23-10-12-24)18(25)7-2-1-3-8-18;;/h4-6,13,17,23,25H,1-3,7-12,14H2;2*1H
InChIKeyJLLXWYHRIUISMQ-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.23
Rot. Bonds4

About 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride

1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 24895019) has the molecular formula C19H29Cl2F3N2O and a molecular weight of 429.35 g/mol. Its IUPAC name is 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID24895019
Molecular FormulaC19H29Cl2F3N2O
Molecular Weight429.35 g/mol
Exact Mass428.16
IUPAC Name1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.OC1(C(CN2CCNCC2)c2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C19H27F3N2O.2ClH/c20-19(21,22)16-6-4-5-15(13-16)17(14-24-11-9-23-10-12-24)18(25)7-2-1-3-8-18;;/h4-6,13,17,23,25H,1-3,7-12,14H2;2*1H
InChIKeyJLLXWYHRIUISMQ-UHFFFAOYSA-N
XLogP4.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride (CID 24895019) is 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(C(F)(F)F)c2)CCCCC1.
What is the InChIKey of 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is JLLXWYHRIUISMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O.2ClH/c20-19(21,22)16-6-4-5-15(13-16)17(14-24-11-9-23-10-12-24)18(25)7-2-1-3-8-18;;/h4-6,13,17,23,25H,1-3,7-12,14H2;2*1H.
What are the key properties of 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride?
1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 429.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-piperazin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 24895019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).