1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride

C18H26Cl2F4N2O2 — CID 171279633

IUPAC1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)C(F)(F)Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C18H24F4N2O2.2ClH/c19-17(20)18(21,22)26-15-3-1-2-14(12-15)16(13-4-10-25-11-5-13)24-8-6-23-7-9-24;;/h1-3,12-13,16-17,23H,4-11H2;2*1H/t16-;;/m0../s1
InChIKeyUTLYKJYGZRNIHT-SQKCAUCHSA-N
MW449.32 g/mol
LogP4.14
Rot. Bonds6

About 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171279633) has the molecular formula C18H26Cl2F4N2O2 and a molecular weight of 449.32 g/mol. Its IUPAC name is 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171279633
Molecular FormulaC18H26Cl2F4N2O2
Molecular Weight449.32 g/mol
Exact Mass448.13
IUPAC Name1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)C(F)(F)Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C18H24F4N2O2.2ClH/c19-17(20)18(21,22)26-15-3-1-2-14(12-15)16(13-4-10-25-11-5-13)24-8-6-23-7-9-24;;/h1-3,12-13,16-17,23H,4-11H2;2*1H/t16-;;/m0../s1
InChIKeyUTLYKJYGZRNIHT-SQKCAUCHSA-N
XLogP4.14
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278228
1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
1-[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171291306
3-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272818
1-[(S)-oxan-4-yl-(3-phenylmethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171281190
1-[(S)-cyclopropyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171278221
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171287621
1-[(R)-cyclopentyl-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171292277
1-[(R)-cyclopropyl-(3-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286716
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171292729
1-[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171215
1-[(S)-cyclopentyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171165047

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171279633) is 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)C(F)(F)Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is UTLYKJYGZRNIHT-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H24F4N2O2.2ClH/c19-17(20)18(21,22)26-15-3-1-2-14(12-15)16(13-4-10-25-11-5-13)24-8-6-23-7-9-24;;/h1-3,12-13,16-17,23H,4-11H2;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 449.32 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).