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

C17H24Cl2F4N2O — CID 171279602

IUPAC1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C17H22F4N2O.2ClH/c18-16(19)17(20,21)24-14-7-2-1-6-13(14)15(12-4-3-5-12)23-10-8-22-9-11-23;;/h1-2,6-7,12,15-16,22H,3-5,8-11H2;2*1H/t15-;;/m0../s1
InChIKeyFCBSVJCSEFRIAG-CKUXDGONSA-N
MW419.29 g/mol
LogP4.51
Rot. Bonds6

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

1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171279602) has the molecular formula C17H24Cl2F4N2O and a molecular weight of 419.29 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171279602
Molecular FormulaC17H24Cl2F4N2O
Molecular Weight419.29 g/mol
Exact Mass418.12
IUPAC Name1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C17H22F4N2O.2ClH/c18-16(19)17(20,21)24-14-7-2-1-6-13(14)15(12-4-3-5-12)23-10-8-22-9-11-23;;/h1-2,6-7,12,15-16,22H,3-5,8-11H2;2*1H/t15-;;/m0../s1
InChIKeyFCBSVJCSEFRIAG-CKUXDGONSA-N
XLogP4.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.51
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-[(R)-cyclohexyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine
CID 171171176
1-[(S)-cyclopropyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171279601
1-[(S)-cyclohexyl-[2-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171166606
1-[(S)-cyclobutyl-[2-(difluoromethoxy)phenyl]methyl]piperazine
CID 171180855
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
1-[(R)-cyclopentyl-(2-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171288190
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
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301809
(R)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine;hydrochloride
CID 171208551

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride (CID 171279602) is 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)C(F)(F)Oc1ccccc1[C@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is FCBSVJCSEFRIAG-CKUXDGONSA-N. The full InChI is InChI=1S/C17H22F4N2O.2ClH/c18-16(19)17(20,21)24-14-7-2-1-6-13(14)15(12-4-3-5-12)23-10-8-22-9-11-23;;/h1-2,6-7,12,15-16,22H,3-5,8-11H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 419.29 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).