1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride

C15H22Cl2F4N2O — CID 171279645

IUPAC1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20F4N2O.2ClH/c1-2-13(21-9-7-20-8-10-21)11-3-5-12(6-4-11)22-15(18,19)14(16)17;;/h3-6,13-14,20H,2,7-10H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyCXAHCJHFDNIHNV-GXKRWWSZSA-N
MW393.25 g/mol
LogP4.12
Rot. Bonds6

About 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride

1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride (PubChem CID 171279645) has the molecular formula C15H22Cl2F4N2O and a molecular weight of 393.25 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
PubChem CID171279645
Molecular FormulaC15H22Cl2F4N2O
Molecular Weight393.25 g/mol
Exact Mass392.10
IUPAC Name1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
SMILESCC[C@@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20F4N2O.2ClH/c1-2-13(21-9-7-20-8-10-21)11-3-5-12(6-4-11)22-15(18,19)14(16)17;;/h3-6,13-14,20H,2,7-10H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyCXAHCJHFDNIHNV-GXKRWWSZSA-N
XLogP4.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
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-[(1S)-1-[4-(trifluoromethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279194
1-[(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171182597
1-[(1R)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]piperazine;hydrochloride
CID 171171217
1-[(1S)-3,3,3-trifluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165894
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171171241
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]hexyl]piperazine
CID 171171240
(3R)-3-piperazin-1-yl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171173823
1-[(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine
CID 171165847
1-[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]piperazine
CID 95480577
1-[(1R)-2-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butyl]piperazine
CID 171304664
1-[(1S)-2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171279665
1-[(1R)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171185

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride (CID 171279645) is 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride is CC[C@@H](c1ccc(OC(F)(F)C(F)F)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
The InChIKey is CXAHCJHFDNIHNV-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H20F4N2O.2ClH/c1-2-13(21-9-7-20-8-10-21)11-3-5-12(6-4-11)22-15(18,19)14(16)17;;/h3-6,13-14,20H,2,7-10H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride has a molecular weight of 393.25 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-[(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).