1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride

C16H22Cl2F4N2O — CID 171279601

IUPAC1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C16H20F4N2O.2ClH/c17-15(18)16(19,20)23-13-4-2-1-3-12(13)14(11-5-6-11)22-9-7-21-8-10-22;;/h1-4,11,14-15,21H,5-10H2;2*1H/t14-;;/m0../s1
InChIKeyPHPHNYHLLNCTDM-UTLKBRERSA-N
MW405.26 g/mol
LogP4.12
Rot. Bonds6

About 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171279601) has the molecular formula C16H22Cl2F4N2O and a molecular weight of 405.26 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171279601
Molecular FormulaC16H22Cl2F4N2O
Molecular Weight405.26 g/mol
Exact Mass404.10
IUPAC Name1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@H](C1CC1)N1CCNCC1
InChIInChI=1S/C16H20F4N2O.2ClH/c17-15(18)16(19,20)23-13-4-2-1-3-12(13)14(11-5-6-11)22-9-7-21-8-10-22;;/h1-4,11,14-15,21H,5-10H2;2*1H/t14-;;/m0../s1
InChIKeyPHPHNYHLLNCTDM-UTLKBRERSA-N
XLogP4.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176847
1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279602
1-[(R)-cyclohexyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine
CID 171171176
1-[(S)-cyclohexyl-[2-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171166606
1-[(1R)-2-cyclopropyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]piperazine;dihydrochloride
CID 171292233
1-[(S)-oxan-4-yl-[2-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280476
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301809
1-[(1S)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165820
1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171303826
1-[(S)-cyclobutyl-[2-(difluoromethoxy)phenyl]methyl]piperazine
CID 171180855
(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171174568
1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171310278

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171279601) is 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@H](C1CC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is PHPHNYHLLNCTDM-UTLKBRERSA-N. The full InChI is InChI=1S/C16H20F4N2O.2ClH/c17-15(18)16(19,20)23-13-4-2-1-3-12(13)14(11-5-6-11)22-9-7-21-8-10-22;;/h1-4,11,14-15,21H,5-10H2;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 405.26 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).