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

C17H26Cl2F2N2O2 — CID 171278228

IUPAC1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C17H24F2N2O2.2ClH/c18-17(19)23-15-3-1-2-14(12-15)16(13-4-10-22-11-5-13)21-8-6-20-7-9-21;;/h1-3,12-13,16-17,20H,4-11H2;2*1H/t16-;;/m0../s1
InChIKeyQILCUGKYNPBSLF-SQKCAUCHSA-N
MW399.31 g/mol
LogP3.50
Rot. Bonds5

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

1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171278228) has the molecular formula C17H26Cl2F2N2O2 and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171278228
Molecular FormulaC17H26Cl2F2N2O2
Molecular Weight399.31 g/mol
Exact Mass398.13
IUPAC Name1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1
InChIInChI=1S/C17H24F2N2O2.2ClH/c18-17(19)23-15-3-1-2-14(12-15)16(13-4-10-22-11-5-13)21-8-6-20-7-9-21;;/h1-3,12-13,16-17,20H,4-11H2;2*1H/t16-;;/m0../s1
InChIKeyQILCUGKYNPBSLF-SQKCAUCHSA-N
XLogP3.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclopropyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171278221
1-[(S)-cyclopentyl-[3-(difluoromethoxy)phenyl]methyl]piperazine
CID 171165047
1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279633
1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171290879
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-[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 171291306
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171287621
1-[(R)-cyclopropyl-(3-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286716
1-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171273678

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171278228) is 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)Oc1cccc([C@H](C2CCOCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is QILCUGKYNPBSLF-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H24F2N2O2.2ClH/c18-17(19)23-15-3-1-2-14(12-15)16(13-4-10-22-11-5-13)21-8-6-20-7-9-21;;/h1-3,12-13,16-17,20H,4-11H2;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 399.31 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).