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

C17H26Cl2F2N2O2 — CID 171290879

IUPAC1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)Oc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1
InChIInChI=1S/C17H24F2N2O2.2ClH/c18-17(19)23-15-3-1-13(2-4-15)16(14-5-11-22-12-6-14)21-9-7-20-8-10-21;;/h1-4,14,16-17,20H,5-12H2;2*1H/t16-;;/m0../s1
InChIKeyNLBKYQQLOQUBIH-SQKCAUCHSA-N
MW399.31 g/mol
LogP3.50
Rot. Bonds5

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

1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171290879) has the molecular formula C17H26Cl2F2N2O2 and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171290879
Molecular FormulaC17H26Cl2F2N2O2
Molecular Weight399.31 g/mol
Exact Mass398.13
IUPAC Name1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)Oc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1
InChIInChI=1S/C17H24F2N2O2.2ClH/c18-17(19)23-15-3-1-13(2-4-15)16(14-5-11-22-12-6-14)21-9-7-20-8-10-21;;/h1-4,14,16-17,20H,5-12H2;2*1H/t16-;;/m0../s1
InChIKeyNLBKYQQLOQUBIH-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-[(R)-cyclopropyl-[4-(difluoromethoxy)phenyl]methyl]piperazine
CID 171290872
1-[(R)-cyclobutyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176375
1-[(R)-cyclohexyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290876
1-[(S)-[3-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171278228
1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
CID 171279715
1-[(S)-cyclopropyl-(4-propan-2-yloxyphenyl)methyl]piperazine
CID 95477475
1-[(S)-oxan-4-yl-(4-phenylphenyl)methyl]piperazine
CID 171279538
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile
CID 171272527
1-[(S)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171273678
1-[(R)-(3,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171286306
1-[(S)-[2-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171281259
1-[(S)-oxan-4-yl-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279633

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171290879) is 1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)Oc1ccc([C@@H](C2CCOCC2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is NLBKYQQLOQUBIH-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H24F2N2O2.2ClH/c18-17(19)23-15-3-1-13(2-4-15)16(14-5-11-22-12-6-14)21-9-7-20-8-10-21;;/h1-4,14,16-17,20H,5-12H2;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(R)-[4-(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-[(R)-[4-(difluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).